# HG changeset patch
# User fgiacomoni
# Date 1579640985 18000
# Node ID 4373f936111d076aab0b54bc26ffd9eb469708fc
# Parent  7c9269bded0e566fd3fee706c6b9064d80eeedf2
" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"

diff -r 7c9269bded0e -r 4373f936111d LICENSE
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/LICENSE	Tue Jan 21 16:09:45 2020 -0500
@@ -0,0 +1,520 @@
+The Download-Bank-HMDB tool is licensed under the CeCILL 2.1 license.
+
+
+  CeCILL FREE SOFTWARE LICENSE AGREEMENT
+
+Version 2.1 dated 2013-06-21
+
+
+    Notice
+
+This Agreement is a Free Software license agreement that is the result
+of discussions between its authors in order to ensure compliance with
+the two main principles guiding its drafting:
+
+  * firstly, compliance with the principles governing the distribution
+    of Free Software: access to source code, broad rights granted to users,
+  * secondly, the election of a governing law, French law, with which it
+    is conformant, both as regards the law of torts and intellectual
+    property law, and the protection that it offers to both authors and
+    holders of the economic rights over software.
+
+The authors of the CeCILL (for Ce[a] C[nrs] I[nria] L[ogiciel] L[ibre]) 
+license are: 
+
+Commissariat à l'énergie atomique et aux énergies alternatives - CEA, a
+public scientific, technical and industrial research establishment,
+having its principal place of business at 25 rue Leblanc, immeuble Le
+Ponant D, 75015 Paris, France.
+
+Centre National de la Recherche Scientifique - CNRS, a public scientific
+and technological establishment, having its principal place of business
+at 3 rue Michel-Ange, 75794 Paris cedex 16, France.
+
+Institut National de Recherche en Informatique et en Automatique -
+Inria, a public scientific and technological establishment, having its
+principal place of business at Domaine de Voluceau, Rocquencourt, BP
+105, 78153 Le Chesnay cedex, France.
+
+
+    Preamble
+
+The purpose of this Free Software license agreement is to grant users
+the right to modify and redistribute the software governed by this
+license within the framework of an open source distribution model.
+
+The exercising of this right is conditional upon certain obligations for
+users so as to preserve this status for all subsequent redistributions.
+
+In consideration of access to the source code and the rights to copy,
+modify and redistribute granted by the license, users are provided only
+with a limited warranty and the software's author, the holder of the
+economic rights, and the successive licensors only have limited liability.
+
+In this respect, the risks associated with loading, using, modifying
+and/or developing or reproducing the software by the user are brought to
+the user's attention, given its Free Software status, which may make it
+complicated to use, with the result that its use is reserved for
+developers and experienced professionals having in-depth computer
+knowledge. Users are therefore encouraged to load and test the
+suitability of the software as regards their requirements in conditions
+enabling the security of their systems and/or data to be ensured and,
+more generally, to use and operate it in the same conditions of
+security. This Agreement may be freely reproduced and published,
+provided it is not altered, and that no provisions are either added or
+removed herefrom.
+
+This Agreement may apply to any or all software for which the holder of
+the economic rights decides to submit the use thereof to its provisions.
+
+Frequently asked questions can be found on the official website of the
+CeCILL licenses family (http://www.cecill.info/index.en.html) for any 
+necessary clarification.
+
+
+    Article 1 - DEFINITIONS
+
+For the purpose of this Agreement, when the following expressions
+commence with a capital letter, they shall have the following meaning:
+
+Agreement: means this license agreement, and its possible subsequent
+versions and annexes.
+
+Software: means the software in its Object Code and/or Source Code form
+and, where applicable, its documentation, "as is" when the Licensee
+accepts the Agreement.
+
+Initial Software: means the Software in its Source Code and possibly its
+Object Code form and, where applicable, its documentation, "as is" when
+it is first distributed under the terms and conditions of the Agreement.
+
+Modified Software: means the Software modified by at least one
+Contribution.
+
+Source Code: means all the Software's instructions and program lines to
+which access is required so as to modify the Software.
+
+Object Code: means the binary files originating from the compilation of
+the Source Code.
+
+Holder: means the holder(s) of the economic rights over the Initial
+Software.
+
+Licensee: means the Software user(s) having accepted the Agreement.
+
+Contributor: means a Licensee having made at least one Contribution.
+
+Licensor: means the Holder, or any other individual or legal entity, who
+distributes the Software under the Agreement.
+
+Contribution: means any or all modifications, corrections, translations,
+adaptations and/or new functions integrated into the Software by any or
+all Contributors, as well as any or all Internal Modules.
+
+Module: means a set of sources files including their documentation that
+enables supplementary functions or services in addition to those offered
+by the Software.
+
+External Module: means any or all Modules, not derived from the
+Software, so that this Module and the Software run in separate address
+spaces, with one calling the other when they are run.
+
+Internal Module: means any or all Module, connected to the Software so
+that they both execute in the same address space.
+
+GNU GPL: means the GNU General Public License version 2 or any
+subsequent version, as published by the Free Software Foundation Inc.
+
+GNU Affero GPL: means the GNU Affero General Public License version 3 or
+any subsequent version, as published by the Free Software Foundation Inc.
+
+EUPL: means the European Union Public License version 1.1 or any
+subsequent version, as published by the European Commission.
+
+Parties: mean both the Licensee and the Licensor.
+
+These expressions may be used both in singular and plural form.
+
+
+    Article 2 - PURPOSE
+
+The purpose of the Agreement is the grant by the Licensor to the
+Licensee of a non-exclusive, transferable and worldwide license for the
+Software as set forth in Article 5 <#scope> hereinafter for the whole
+term of the protection granted by the rights over said Software.
+
+
+    Article 3 - ACCEPTANCE
+
+3.1 The Licensee shall be deemed as having accepted the terms and
+conditions of this Agreement upon the occurrence of the first of the
+following events:
+
+  * (i) loading the Software by any or all means, notably, by
+    downloading from a remote server, or by loading from a physical medium;
+  * (ii) the first time the Licensee exercises any of the rights granted
+    hereunder.
+
+3.2 One copy of the Agreement, containing a notice relating to the
+characteristics of the Software, to the limited warranty, and to the
+fact that its use is restricted to experienced users has been provided
+to the Licensee prior to its acceptance as set forth in Article 3.1
+<#accepting> hereinabove, and the Licensee hereby acknowledges that it
+has read and understood it.
+
+
+    Article 4 - EFFECTIVE DATE AND TERM
+
+
+      4.1 EFFECTIVE DATE
+
+The Agreement shall become effective on the date when it is accepted by
+the Licensee as set forth in Article 3.1 <#accepting>.
+
+
+      4.2 TERM
+
+The Agreement shall remain in force for the entire legal term of
+protection of the economic rights over the Software.
+
+
+    Article 5 - SCOPE OF RIGHTS GRANTED
+
+The Licensor hereby grants to the Licensee, who accepts, the following
+rights over the Software for any or all use, and for the term of the
+Agreement, on the basis of the terms and conditions set forth hereinafter.
+
+Besides, if the Licensor owns or comes to own one or more patents
+protecting all or part of the functions of the Software or of its
+components, the Licensor undertakes not to enforce the rights granted by
+these patents against successive Licensees using, exploiting or
+modifying the Software. If these patents are transferred, the Licensor
+undertakes to have the transferees subscribe to the obligations set
+forth in this paragraph.
+
+
+      5.1 RIGHT OF USE
+
+The Licensee is authorized to use the Software, without any limitation
+as to its fields of application, with it being hereinafter specified
+that this comprises:
+
+ 1. permanent or temporary reproduction of all or part of the Software
+    by any or all means and in any or all form.
+
+ 2. loading, displaying, running, or storing the Software on any or all
+    medium.
+
+ 3. entitlement to observe, study or test its operation so as to
+    determine the ideas and principles behind any or all constituent
+    elements of said Software. This shall apply when the Licensee
+    carries out any or all loading, displaying, running, transmission or
+    storage operation as regards the Software, that it is entitled to
+    carry out hereunder.
+
+
+      5.2 ENTITLEMENT TO MAKE CONTRIBUTIONS
+
+The right to make Contributions includes the right to translate, adapt,
+arrange, or make any or all modifications to the Software, and the right
+to reproduce the resulting software.
+
+The Licensee is authorized to make any or all Contributions to the
+Software provided that it includes an explicit notice that it is the
+author of said Contribution and indicates the date of the creation thereof.
+
+
+      5.3 RIGHT OF DISTRIBUTION
+
+In particular, the right of distribution includes the right to publish,
+transmit and communicate the Software to the general public on any or
+all medium, and by any or all means, and the right to market, either in
+consideration of a fee, or free of charge, one or more copies of the
+Software by any means.
+
+The Licensee is further authorized to distribute copies of the modified
+or unmodified Software to third parties according to the terms and
+conditions set forth hereinafter.
+
+
+        5.3.1 DISTRIBUTION OF SOFTWARE WITHOUT MODIFICATION
+
+The Licensee is authorized to distribute true copies of the Software in
+Source Code or Object Code form, provided that said distribution
+complies with all the provisions of the Agreement and is accompanied by:
+
+ 1. a copy of the Agreement,
+
+ 2. a notice relating to the limitation of both the Licensor's warranty
+    and liability as set forth in Articles 8 and 9,
+
+and that, in the event that only the Object Code of the Software is
+redistributed, the Licensee allows effective access to the full Source
+Code of the Software for a period of at least three years from the
+distribution of the Software, it being understood that the additional
+acquisition cost of the Source Code shall not exceed the cost of the
+data transfer.
+
+
+        5.3.2 DISTRIBUTION OF MODIFIED SOFTWARE
+
+When the Licensee makes a Contribution to the Software, the terms and
+conditions for the distribution of the resulting Modified Software
+become subject to all the provisions of this Agreement.
+
+The Licensee is authorized to distribute the Modified Software, in
+source code or object code form, provided that said distribution
+complies with all the provisions of the Agreement and is accompanied by:
+
+ 1. a copy of the Agreement,
+
+ 2. a notice relating to the limitation of both the Licensor's warranty
+    and liability as set forth in Articles 8 and 9,
+
+and, in the event that only the object code of the Modified Software is
+redistributed,
+
+ 3. a note stating the conditions of effective access to the full source
+    code of the Modified Software for a period of at least three years
+    from the distribution of the Modified Software, it being understood
+    that the additional acquisition cost of the source code shall not
+    exceed the cost of the data transfer.
+
+
+        5.3.3 DISTRIBUTION OF EXTERNAL MODULES
+
+When the Licensee has developed an External Module, the terms and
+conditions of this Agreement do not apply to said External Module, that
+may be distributed under a separate license agreement.
+
+
+        5.3.4 COMPATIBILITY WITH OTHER LICENSES
+
+The Licensee can include a code that is subject to the provisions of one
+of the versions of the GNU GPL, GNU Affero GPL and/or EUPL in the
+Modified or unmodified Software, and distribute that entire code under
+the terms of the same version of the GNU GPL, GNU Affero GPL and/or EUPL.
+
+The Licensee can include the Modified or unmodified Software in a code
+that is subject to the provisions of one of the versions of the GNU GPL,
+GNU Affero GPL and/or EUPL and distribute that entire code under the
+terms of the same version of the GNU GPL, GNU Affero GPL and/or EUPL.
+
+
+    Article 6 - INTELLECTUAL PROPERTY
+
+
+      6.1 OVER THE INITIAL SOFTWARE
+
+The Holder owns the economic rights over the Initial Software. Any or
+all use of the Initial Software is subject to compliance with the terms
+and conditions under which the Holder has elected to distribute its work
+and no one shall be entitled to modify the terms and conditions for the
+distribution of said Initial Software.
+
+The Holder undertakes that the Initial Software will remain ruled at
+least by this Agreement, for the duration set forth in Article 4.2 <#term>.
+
+
+      6.2 OVER THE CONTRIBUTIONS
+
+The Licensee who develops a Contribution is the owner of the
+intellectual property rights over this Contribution as defined by
+applicable law.
+
+
+      6.3 OVER THE EXTERNAL MODULES
+
+The Licensee who develops an External Module is the owner of the
+intellectual property rights over this External Module as defined by
+applicable law and is free to choose the type of agreement that shall
+govern its distribution.
+
+
+      6.4 JOINT PROVISIONS
+
+The Licensee expressly undertakes:
+
+ 1. not to remove, or modify, in any manner, the intellectual property
+    notices attached to the Software;
+
+ 2. to reproduce said notices, in an identical manner, in the copies of
+    the Software modified or not.
+
+The Licensee undertakes not to directly or indirectly infringe the
+intellectual property rights on the Software of the Holder and/or
+Contributors, and to take, where applicable, vis-à-vis its staff, any
+and all measures required to ensure respect of said intellectual
+property rights of the Holder and/or Contributors.
+
+
+    Article 7 - RELATED SERVICES
+
+7.1 Under no circumstances shall the Agreement oblige the Licensor to
+provide technical assistance or maintenance services for the Software.
+
+However, the Licensor is entitled to offer this type of services. The
+terms and conditions of such technical assistance, and/or such
+maintenance, shall be set forth in a separate instrument. Only the
+Licensor offering said maintenance and/or technical assistance services
+shall incur liability therefor.
+
+7.2 Similarly, any Licensor is entitled to offer to its licensees, under
+its sole responsibility, a warranty, that shall only be binding upon
+itself, for the redistribution of the Software and/or the Modified
+Software, under terms and conditions that it is free to decide. Said
+warranty, and the financial terms and conditions of its application,
+shall be subject of a separate instrument executed between the Licensor
+and the Licensee.
+
+
+    Article 8 - LIABILITY
+
+8.1 Subject to the provisions of Article 8.2, the Licensee shall be
+entitled to claim compensation for any direct loss it may have suffered
+from the Software as a result of a fault on the part of the relevant
+Licensor, subject to providing evidence thereof.
+
+8.2 The Licensor's liability is limited to the commitments made under
+this Agreement and shall not be incurred as a result of in particular:
+(i) loss due the Licensee's total or partial failure to fulfill its
+obligations, (ii) direct or consequential loss that is suffered by the
+Licensee due to the use or performance of the Software, and (iii) more
+generally, any consequential loss. In particular the Parties expressly
+agree that any or all pecuniary or business loss (i.e. loss of data,
+loss of profits, operating loss, loss of customers or orders,
+opportunity cost, any disturbance to business activities) or any or all
+legal proceedings instituted against the Licensee by a third party,
+shall constitute consequential loss and shall not provide entitlement to
+any or all compensation from the Licensor.
+
+
+    Article 9 - WARRANTY
+
+9.1 The Licensee acknowledges that the scientific and technical
+state-of-the-art when the Software was distributed did not enable all
+possible uses to be tested and verified, nor for the presence of
+possible defects to be detected. In this respect, the Licensee's
+attention has been drawn to the risks associated with loading, using,
+modifying and/or developing and reproducing the Software which are
+reserved for experienced users.
+
+The Licensee shall be responsible for verifying, by any or all means,
+the suitability of the product for its requirements, its good working
+order, and for ensuring that it shall not cause damage to either persons
+or properties.
+
+9.2 The Licensor hereby represents, in good faith, that it is entitled
+to grant all the rights over the Software (including in particular the
+rights set forth in Article 5 <#scope>).
+
+9.3 The Licensee acknowledges that the Software is supplied "as is" by
+the Licensor without any other express or tacit warranty, other than
+that provided for in Article 9.2 <#good-faith> and, in particular,
+without any warranty as to its commercial value, its secured, safe,
+innovative or relevant nature.
+
+Specifically, the Licensor does not warrant that the Software is free
+from any error, that it will operate without interruption, that it will
+be compatible with the Licensee's own equipment and software
+configuration, nor that it will meet the Licensee's requirements.
+
+9.4 The Licensor does not either expressly or tacitly warrant that the
+Software does not infringe any third party intellectual property right
+relating to a patent, software or any other property right. Therefore,
+the Licensor disclaims any and all liability towards the Licensee
+arising out of any or all proceedings for infringement that may be
+instituted in respect of the use, modification and redistribution of the
+Software. Nevertheless, should such proceedings be instituted against
+the Licensee, the Licensor shall provide it with technical and legal
+expertise for its defense. Such technical and legal expertise shall be
+decided on a case-by-case basis between the relevant Licensor and the
+Licensee pursuant to a memorandum of understanding. The Licensor
+disclaims any and all liability as regards the Licensee's use of the
+name of the Software. No warranty is given as regards the existence of
+prior rights over the name of the Software or as regards the existence
+of a trademark.
+
+
+    Article 10 - TERMINATION
+
+10.1 In the event of a breach by the Licensee of its obligations
+hereunder, the Licensor may automatically terminate this Agreement
+thirty (30) days after notice has been sent to the Licensee and has
+remained ineffective.
+
+10.2 A Licensee whose Agreement is terminated shall no longer be
+authorized to use, modify or distribute the Software. However, any
+licenses that it may have granted prior to termination of the Agreement
+shall remain valid subject to their having been granted in compliance
+with the terms and conditions hereof.
+
+
+    Article 11 - MISCELLANEOUS
+
+
+      11.1 EXCUSABLE EVENTS
+
+Neither Party shall be liable for any or all delay, or failure to
+perform the Agreement, that may be attributable to an event of force
+majeure, an act of God or an outside cause, such as defective
+functioning or interruptions of the electricity or telecommunications
+networks, network paralysis following a virus attack, intervention by
+government authorities, natural disasters, water damage, earthquakes,
+fire, explosions, strikes and labor unrest, war, etc.
+
+11.2 Any failure by either Party, on one or more occasions, to invoke
+one or more of the provisions hereof, shall under no circumstances be
+interpreted as being a waiver by the interested Party of its right to
+invoke said provision(s) subsequently.
+
+11.3 The Agreement cancels and replaces any or all previous agreements,
+whether written or oral, between the Parties and having the same
+purpose, and constitutes the entirety of the agreement between said
+Parties concerning said purpose. No supplement or modification to the
+terms and conditions hereof shall be effective as between the Parties
+unless it is made in writing and signed by their duly authorized
+representatives.
+
+11.4 In the event that one or more of the provisions hereof were to
+conflict with a current or future applicable act or legislative text,
+said act or legislative text shall prevail, and the Parties shall make
+the necessary amendments so as to comply with said act or legislative
+text. All other provisions shall remain effective. Similarly, invalidity
+of a provision of the Agreement, for any reason whatsoever, shall not
+cause the Agreement as a whole to be invalid.
+
+
+      11.5 LANGUAGE
+
+The Agreement is drafted in both French and English and both versions
+are deemed authentic.
+
+
+    Article 12 - NEW VERSIONS OF THE AGREEMENT
+
+12.1 Any person is authorized to duplicate and distribute copies of this
+Agreement.
+
+12.2 So as to ensure coherence, the wording of this Agreement is
+protected and may only be modified by the authors of the License, who
+reserve the right to periodically publish updates or new versions of the
+Agreement, each with a separate number. These subsequent versions may
+address new issues encountered by Free Software.
+
+12.3 Any Software distributed under a given version of the Agreement may
+only be subsequently distributed under the same version of the Agreement
+or a subsequent version, subject to the provisions of Article 5.3.4
+<#compatibility>.
+
+
+    Article 13 - GOVERNING LAW AND JURISDICTION
+
+13.1 The Agreement is governed by French law. The Parties agree to
+endeavor to seek an amicable solution to any disagreements or disputes
+that may arise during the performance of the Agreement.
+
+13.2 Failing an amicable solution within two (2) months as from their
+occurrence, and unless emergency proceedings are necessary, the
+disagreements or disputes shall be referred to the Paris Courts having
+jurisdiction, by the more diligent Party.
\ No newline at end of file
diff -r 7c9269bded0e -r 4373f936111d _README.txt
--- a/_README.txt	Tue Jan 14 05:21:23 2020 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,48 +0,0 @@
-## ****** downloader_bank_hmdb environnemnt : ****** ##
-# version 21/11/ 2018 / F Giacomoni
-
-## --- PERL compilator / libraries : --- ##
-$ perl -v
-This is perl 5, version 18, subversion 2 (v5.18.2) built for darwin-thread-multi-2level
-
-# libs CORE PERL : 
-use strict ;
-use warnings ;
-use Carp qw (cluck croak carp) ;
-use Exporter ;
-use Data::Dumper ;
-use Getopt::Long ;
-use FindBin ;
-
-# libs CPAN PERL : 
-$ perl -e 'use XX::XX'
-$ sudo perl -MCPAN -e shell
-cpan> install XX::XX
-
-# libs pfem PERL : 
-No dependency with pfem lib
---
-
-## --- R bin and Packages : --- ##
-
-No interaction with R
--- 
-
-## --- Binary dependencies --- ##
-Install folowing binaries : N/A
---
-
-## --- Config : --- ##
-Edit the config file : /path/*.conf
-
---
-
-## --- XML HELP PART --- ##
-Copy the following images in ~/static/images/metabolomics : 
---
-
-## --- DATASETS --- ##
---
-
-## --- ??? COMMENTS ??? --- ##
---
\ No newline at end of file
diff -r 7c9269bded0e -r 4373f936111d banks/CSF_v2018Jul09/CSF_v2018Jul09.tabular
--- a/banks/CSF_v2018Jul09/CSF_v2018Jul09.tabular	Tue Jan 14 05:21:23 2020 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,451 +0,0 @@
-HMDB_ID	MzBank	[M+H]+	[M-H]-	MetName	ChemFormula	INChIkey
-HMDB0000001	169.085126611	170.092403011	168.077850211	1-Methylhistidine	C7H11N3O2	BRMWTNUJHUMWMS-LURJTMIESA-N
-HMDB0000005	102.031694058	103.038970458	101.024417658	"2-Ketobutyric acid"	C4H6O3	TYEYBOSBBBHJIV-UHFFFAOYSA-N
-HMDB0000008	104.047344122	105.054620522	103.040067722	"2-Hydroxybutyric acid"	C4H8O3	AFENDNXGAFYKQO-UHFFFAOYSA-N
-HMDB0000011	104.047344122	105.054620522	103.040067722	"(R)-3-Hydroxybutyric acid"	C4H8O3	WHBMMWSBFZVSSR-GSVOUGTGSA-N
-HMDB0000012	228.074621504	229.081897904	227.067345104	Deoxyuridine	C9H12N2O5	MXHRCPNRJAMMIM-SHYZEUOFSA-N
-HMDB0000017	183.053157781	184.060434181	182.045881381	"4-Pyridoxic acid"	C8H9NO4	HXACOUQIXZGNBF-UHFFFAOYSA-N
-HMDB0000019	116.047344122	117.054620522	115.040067722	"alpha-Ketoisovaleric acid"	C5H8O3	QHKABHOOEWYVLI-UHFFFAOYSA-N
-HMDB0000020	152.047344122	153.054620522	151.040067722	"p-Hydroxyphenylacetic acid"	C8H8O3	XQXPVVBIMDBYFF-UHFFFAOYSA-N
-HMDB0000022	167.094628665	168.101905065	166.087352265	3-Methoxytyramine	C9H13NO2	DIVQKHQLANKJQO-UHFFFAOYSA-N
-HMDB0000023	104.047344122	105.054620522	103.040067722	"(S)-3-Hydroxyisobutyric acid"	C4H8O3	DBXBTMSZEOQQDU-VKHMYHEASA-N
-HMDB0000026	132.053492132	133.060768532	131.046215732	"Ureidopropionic acid"	C4H8N2O3	JSJWCHRYRHKBBW-UHFFFAOYSA-N
-HMDB0000027	241.117489371	242.124765771	240.110212971	Tetrahydrobiopterin	C9H15N5O3	FNKQXYHWGSIFBK-UHFFFAOYSA-N
-HMDB0000030	244.088163078	245.095439478	243.080886678	Biotin	C10H16N2O3S	YBJHBAHKTGYVGT-ZKWXMUAHSA-N
-HMDB0000031	290.224580204	291.231856604	289.217303804	Androsterone	C19H30O2	QGXBDMJGAMFCBF-HLUDHZFRSA-N
-HMDB0000032	384.33921603	385.34649243	383.33193963	7-Dehydrocholesterol	C27H44O	UCTLRSWJYQTBFZ-DDPQNLDTSA-N
-HMDB0000034	135.054495185	136.061771585	134.047218785	Adenine	C5H5N5	GFFGJBXGBJISGV-UHFFFAOYSA-N
-HMDB0000038	239.101839307	240.109115707	238.094562907	Dihydrobiopterin	C9H13N5O3	FEMXZDUTFRTWPE-UHFFFAOYSA-N
-HMDB0000039	88.0524295	89.0597059	87.0451531	"Butyric acid"	C4H8O2	FERIUCNNQQJTOY-UHFFFAOYSA-N
-HMDB0000042	60.021129372	61.028405772	59.013852972	"Acetic acid"	C2H4O2	QTBSBXVTEAMEQO-UHFFFAOYSA-N
-HMDB0000044	176.032087988	177.039364388	175.024811588	"Ascorbic acid"	C6H8O6	CIWBSHSKHKDKBQ-JLAZNSOCSA-N
-HMDB0000045	347.063084339	348.070360739	346.055807939	"Adenosine monophosphate"	C10H14N5O7P	UDMBCSSLTHHNCD-KQYNXXCUSA-N
-HMDB0000050	267.096753929	268.104030329	266.089477529	Adenosine	C10H13N5O4	OIRDTQYFTABQOQ-KQYNXXCUSA-N
-HMDB0000051	17.026549101	18.033825501	16.019272701	Ammonia	H3N	QGZKDVFQNNGYKY-UHFFFAOYSA-N
-HMDB0000053	286.193280076	287.200556476	285.186003676	Androstenedione	C19H26O2	AEMFNILZOJDQLW-QAGGRKNESA-N
-HMDB0000054	584.263484904	585.270761304	583.256208504	Bilirubin	C33H36N4O6	BPYKTIZUTYGOLE-IFADSCNNSA-N
-HMDB0000056	89.047678473	90.054954873	88.040402073	beta-Alanine	C3H7NO2	UCMIRNVEIXFBKS-UHFFFAOYSA-N
-HMDB0000058	329.052519653	330.059796053	328.045243253	"Cyclic AMP"	C10H12N5O6P	IVOMOUWHDPKRLL-KQYNXXCUSA-N
-HMDB0000060	102.031694058	103.038970458	101.024417658	"Acetoacetic acid"	C4H6O3	WDJHALXBUFZDSR-UHFFFAOYSA-N
-HMDB0000062	161.105193351	162.112469751	160.097916951	L-Carnitine	C7H15NO3	PHIQHXFUZVPYII-ZCFIWIBFSA-N
-HMDB0000063	362.20932407	363.21660047	361.20204767	Cortisol	C21H30O5	JYGXADMDTFJGBT-VWUMJDOOSA-N
-HMDB0000064	131.069476547	132.076752947	130.062200147	Creatine	C4H9N3O2	CVSVTCORWBXHQV-UHFFFAOYSA-N
-HMDB0000067	386.354866094	387.362142494	385.347589694	Cholesterol	C27H46O	HVYWMOMLDIMFJA-DPAQBDIFSA-N
-HMDB0000068	183.089543287	184.096819687	182.082266887	Epinephrine	C9H13NO3	UCTWMZQNUQWSLP-VIFPVBQESA-N
-HMDB0000070	129.078978601	130.086255001	128.071702201	"Pipecolic acid"	C6H11NO2	HXEACLLIILLPRG-UHFFFAOYSA-N
-HMDB0000072	174.016437924	175.023714324	173.009161524	"cis-Aconitic acid"	C6H6O6	GTZCVFVGUGFEME-IWQZZHSRSA-N
-HMDB0000073	153.078978601	154.086255001	152.071702201	Dopamine	C8H11NO2	VYFYYTLLBUKUHU-UHFFFAOYSA-N
-HMDB0000076	114.042927446	115.050203846	113.035651046	Dihydrouracil	C4H6N2O2	OIVLITBTBDPEFK-UHFFFAOYSA-N
-HMDB0000077	288.20893014	289.21620654	287.20165374	Dehydroepiandrosterone	C19H28O2	FMGSKLZLMKYGDP-USOAJAOKSA-N
-HMDB0000078	178.041212886	179.048489286	177.033936486	Cysteinylglycine	C5H10N2O3S	ZUKPVRWZDMRIEO-VKHMYHEASA-N
-HMDB0000079	128.05857751	129.06585391	127.05130111	Dihydrothymine	C5H8N2O2	NBAKTGXDIBVZOO-UHFFFAOYSA-N
-HMDB0000086	257.102823889	258.110100289	256.095547489	Glycerophosphocholine	C8H20NO6P	SUHOQUVVVLNYQR-QMMMGPOBSA-N
-HMDB0000087	45.057849229	46.065125629	44.050572829	Dimethylamine	C2H7N	ROSDSFDQCJNGOL-UHFFFAOYSA-N
-HMDB0000089	243.085520541	244.092796941	242.078244141	Cytidine	C9H13N3O5	UHDGCWIWMRVCDJ-XVFCMESISA-N
-HMDB0000094	192.02700261	193.03427901	191.01972621	"Citric acid"	C6H8O7	KRKNYBCHXYNGOX-UHFFFAOYSA-N
-HMDB0000097	104.107539075	105.114815475	103.100262675	Choline	C5H14NO	OEYIOHPDSNJKLS-UHFFFAOYSA-N
-HMDB0000099	222.067427636	223.074704036	221.060151236	L-Cystathionine	C7H14N2O4S	ILRYLPWNYFXEMH-WHFBIAKZSA-N
-HMDB0000107	182.07903818	183.08631458	181.07176178	Galactitol	C6H14O6	FBPFZTCFMRRESA-GUCUJZIJSA-N
-HMDB0000108	46.041864814	47.049141214	45.034588414	Ethanol	C2H6O	LFQSCWFLJHTTHZ-UHFFFAOYSA-N
-HMDB0000112	103.063328537	104.070604937	102.056052137	"gamma-Aminobutyric acid"	C4H9NO2	BTCSSZJGUNDROE-UHFFFAOYSA-N
-HMDB0000115	76.016043994	77.023320394	75.008767594	"Glycolic acid"	C2H4O3	AEMRFAOFKBGASW-UHFFFAOYSA-N
-HMDB0000118	182.057908808	183.065185208	181.050632408	"Homovanillic acid"	C9H10O4	QRMZSPFSDQBLIX-UHFFFAOYSA-N
-HMDB0000119	74.00039393	75.00767033	72.99311753	"Glyoxylic acid"	C2H2O3	HHLFWLYXYJOTON-UHFFFAOYSA-N
-HMDB0000121	441.139681375	442.146957775	440.132404975	"Folic acid"	C19H19N7O6	OVBPIULPVIDEAO-LBPRGKRZSA-N
-HMDB0000122	180.063388116	181.070664516	179.056111716	D-Glucose	C6H12O6	WQZGKKKJIJFFOK-GASJEMHNSA-N
-HMDB0000123	75.032028409	76.039304809	74.024752009	Glycine	C2H5NO2	DHMQDGOQFOQNFH-UHFFFAOYSA-N
-HMDB0000125	307.083805981	308.091082381	306.076529581	Glutathione	C10H17N3O6S	RWSXRVCMGQZWBV-WDSKDSINSA-N
-HMDB0000128	117.053826483	118.061102883	116.046550083	"Guanidoacetic acid"	C3H7N3O2	BPMFZUMJYQTVII-UHFFFAOYSA-N
-HMDB0000131	92.047344122	93.054620522	91.040067722	Glycerol	C3H8O3	PEDCQBHIVMGVHV-UHFFFAOYSA-N
-HMDB0000134	116.010958616	117.018235016	115.003682216	"Fumaric acid"	C4H4O4	VZCYOOQTPOCHFL-OWOJBTEDSA-N
-HMDB0000139	106.02660868	107.03388508	105.01933228	"Glyceric acid"	C3H6O4	RBNPOMFGQQGHHO-UWTATZPHSA-N
-HMDB0000142	46.005479308	47.012755708	44.998202908	"Formic acid"	CH2O2	BDAGIHXWWSANSR-UHFFFAOYSA-N
-HMDB0000143	180.063388116	181.070664516	179.056111716	D-Galactose	C6H12O6	WQZGKKKJIJFFOK-PHYPRBDBSA-N
-HMDB0000148	147.053157781	148.060434181	146.045881381	"L-Glutamic acid"	C5H9NO4	WHUUTDBJXJRKMK-VKHMYHEASA-N
-HMDB0000149	61.052763851	62.060040251	60.045487451	Ethanolamine	C2H7NO	HZAXFHJVJLSVMW-UHFFFAOYSA-N
-HMDB0000151	272.177630012	273.184906412	271.170353612	Estradiol	C18H24O2	VOXZDWNPVJITMN-ZBRFXRBCSA-N
-HMDB0000156	134.021523302	135.028799702	133.014246902	"L-Malic acid"	C4H6O5	BJEPYKJPYRNKOW-REOHCLBHSA-N
-HMDB0000157	136.03851077	137.04578717	135.03123437	Hypoxanthine	C5H4N4O	FDGQSTZJBFJUBT-UHFFFAOYSA-N
-HMDB0000158	181.073893223	182.081169623	180.066616823	L-Tyrosine	C9H11NO3	OUYCCCASQSFEME-QMMMGPOBSA-N
-HMDB0000159	165.078978601	166.086255001	164.071702201	L-Phenylalanine	C9H11NO2	COLNVLDHVKWLRT-QMMMGPOBSA-N
-HMDB0000161	89.047678473	90.054954873	88.040402073	L-Alanine	C3H7NO2	QNAYBMKLOCPYGJ-REOHCLBHSA-N
-HMDB0000162	115.063328537	116.070604937	114.056052137	L-Proline	C5H9NO2	ONIBWKKTOPOVIA-BYPYZUCNSA-N
-HMDB0000167	119.058243159	120.065519559	118.050966759	L-Threonine	C4H9NO3	AYFVYJQAPQTCCC-GBXIJSLDSA-N
-HMDB0000168	132.053492132	133.060768532	131.046215732	L-Asparagine	C4H8N2O3	DCXYFEDJOCDNAF-REOHCLBHSA-N
-HMDB0000169	180.063388116	181.070664516	179.056111716	D-Mannose	C6H12O6	WQZGKKKJIJFFOK-QTVWNMPRSA-N
-HMDB0000172	131.094628665	132.101905065	130.087352265	L-Isoleucine	C6H13NO2	AGPKZVBTJJNPAG-WHFBIAKZSA-N
-HMDB0000175	348.047099924	349.054376324	347.039823524	"Inosinic acid"	C10H13N4O8P	GRSZFWQUAKGDAV-KQYNXXCUSA-N
-HMDB0000177	155.069476547	156.076752947	154.062200147	L-Histidine	C6H9N3O2	HNDVDQJCIGZPNO-YFKPBYRVSA-N
-HMDB0000181	197.068807845	198.076084245	196.061531445	L-Dopa	C9H11NO4	WTDRDQBEARUVNC-LURJTMIESA-N
-HMDB0000182	146.105527702	147.112804102	145.098251302	L-Lysine	C6H14N2O2	KDXKERNSBIXSRK-YFKPBYRVSA-N
-HMDB0000187	105.042593095	106.049869495	104.035316695	L-Serine	C3H7NO3	MTCFGRXMJLQNBG-REOHCLBHSA-N
-HMDB0000190	90.031694058	91.038970458	89.024417658	"L-Lactic acid"	C3H6O3	JVTAAEKCZFNVCJ-REOHCLBHSA-N
-HMDB0000191	133.037507717	134.044784117	132.030231317	"L-Aspartic acid"	C4H7NO4	CKLJMWTZIZZHCS-REOHCLBHSA-N
-HMDB0000192	240.023848262	241.031124662	239.016571862	L-Cystine	C6H12N2O4S2	LEVWYRKDKASIDU-IMJSIDKUSA-N
-HMDB0000193	192.02700261	193.03427901	191.01972621	"Isocitric acid"	C6H8O7	ODBLHEXUDAPZAU-UHFFFAOYSA-N
-HMDB0000195	268.080769514	269.088045914	267.073493114	Inosine	C10H12N4O5	UGQMRVRMYYASKQ-KQYNXXCUSA-N
-HMDB0000197	175.063328537	176.070604937	174.056052137	"Indoleacetic acid"	C10H9NO2	SEOVTRFCIGRIMH-UHFFFAOYSA-N
-HMDB0000201	203.115758031	204.123034431	202.108481631	L-Acetylcarnitine	C9H17NO4	RDHQFKQIGNGIED-MRVPVSSYSA-N
-HMDB0000202	118.02660868	119.03388508	117.01933228	"Methylmalonic acid"	C4H6O4	ZIYVHBGGAOATLY-UHFFFAOYSA-N
-HMDB0000207	282.255880332	283.263156732	281.248603932	"Oleic acid"	C18H34O2	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
-HMDB0000208	146.021523302	147.028799702	145.014246902	"Oxoglutaric acid"	C5H6O5	KPGXRSRHYNQIFN-UHFFFAOYSA-N
-HMDB0000209	136.0524295	137.0597059	135.0451531	"Phenylacetic acid"	C8H8O2	WLJVXDMOQOGPHL-UHFFFAOYSA-N
-HMDB0000210	219.110672659	220.117949059	218.103396259	"Pantothenic acid"	C9H17NO5	GHOKWGTUZJEAQD-ZETCQYMHSA-N
-HMDB0000211	180.063388116	181.070664516	179.056111716	myo-Inositol	C6H12O6	CDAISMWEOUEBRE-GPIVLXJGSA-N
-HMDB0000214	132.089877638	133.097154038	131.082601238	Ornithine	C5H12N2O2	AHLPHDHHMVZTML-BYPYZUCNSA-N
-HMDB0000216	169.073893223	170.081169623	168.066616823	Norepinephrine	C8H11NO3	SFLSHLFXELFNJZ-QMMMGPOBSA-N
-HMDB0000220	256.240230268	257.247506668	255.232953868	"Palmitic acid"	C16H32O2	IPCSVZSSVZVIGE-UHFFFAOYSA-N
-HMDB0000223	132.005873238	133.013149638	130.998596838	"Oxalacetic acid"	C4H4O5	KHPXUQMNIQBQEV-UHFFFAOYSA-N
-HMDB0000224	141.019094261	142.026370661	140.011817861	O-Phosphoethanolamine	C2H8NO4P	SUHOOTKUPISOBE-UHFFFAOYSA-N
-HMDB0000230	309.105981211	310.113257611	308.098704811	"N-Acetylneuraminic acid"	C11H19NO9	SQVRNKJHWKZAKO-PFQGKNLYSA-N
-HMDB0000232	167.021857653	168.029134053	166.014581253	"Quinolinic acid"	C7H5NO4	GJAWHXHKYYXBSV-UHFFFAOYSA-N
-HMDB0000234	288.20893014	289.21620654	287.20165374	Testosterone	C19H28O2	MUMGGOZAMZWBJJ-DYKIIFRCSA-N
-HMDB0000235	265.112306876	266.119583276	264.105030476	Thiamine	C12H17N4OS	JZRWCGZRTZMZEH-UHFFFAOYSA-N
-HMDB0000237	74.036779436	75.044055836	73.029503036	"Propionic acid"	C3H6O2	XBDQKXXYIPTUBI-UHFFFAOYSA-N
-HMDB0000238	237.086189243	238.093465643	236.078912843	Sepiapterin	C9H11N5O3	VPVOXUSPXFPWBN-VKHMYHEASA-N
-HMDB0000239	169.073893223	170.081169623	168.066616823	Pyridoxine	C8H11NO3	LXNHXLLTXMVWPM-UHFFFAOYSA-N
-HMDB0000243	88.016043994	89.023320394	87.008767594	"Pyruvic acid"	C3H4O3	LCTONWCANYUPML-UHFFFAOYSA-N
-HMDB0000244	376.138284392	377.145560792	375.131007992	Riboflavin	C17H20N4O6	AUNGANRZJHBGPY-SCRDCRAPSA-N
-HMDB0000247	182.07903818	183.08631458	181.07176178	Sorbitol	C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N
-HMDB0000251	125.014663785	126.021940185	124.007387385	Taurine	C2H7NO3S	XOAAWQZATWQOTB-UHFFFAOYSA-N
-HMDB0000253	316.240230268	317.247506668	315.232953868	Pregnenolone	C21H32O2	ORNBQBCIOKFOEO-QGVNFLHTSA-N
-HMDB0000254	118.02660868	119.03388508	117.01933228	"Succinic acid"	C4H6O4	KDYFGRWQOYBRFD-UHFFFAOYSA-N
-HMDB0000259	176.094963016	177.102239416	175.087686616	Serotonin	C10H12N2O	QZAYGJVTTNCVMB-UHFFFAOYSA-N
-HMDB0000262	126.042927446	127.050203846	125.035651046	Thymine	C5H6N2O2	RWQNBRDOKXIBIV-UHFFFAOYSA-N
-HMDB0000267	129.042593095	130.049869495	128.035316695	"Pyroglutamic acid"	C5H7NO3	ODHCTXKNWHHXJC-VKHMYHEASA-N
-HMDB0000271	89.047678473	90.054954873	88.040402073	Sarcosine	C3H7NO2	FSYKKLYZXJSNPZ-UHFFFAOYSA-N
-HMDB0000272	185.008923505	186.016199905	184.001647105	Phosphoserine	C3H8NO6P	BZQFBWGGLXLEPQ-REOHCLBHSA-N
-HMDB0000273	242.090271568	243.097547968	241.082995168	Thymidine	C10H14N2O5	IQFYYKKMVGJFEH-XLPZGREQSA-N
-HMDB0000283	150.05282343	151.06009983	149.04554703	D-Ribose	C5H10O5	HMFHBZSHGGEWLO-SOOFDHNKSA-N
-HMDB0000289	168.028340014	169.035616414	167.021063614	"Uric acid"	C5H4N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-N
-HMDB0000292	152.033425392	153.040701792	151.026148992	Xanthine	C5H4N4O2	LRFVTYWOQMYALW-UHFFFAOYSA-N
-HMDB0000294	60.03236276	61.03963916	59.02508636	Urea	CH4N2O	XSQUKJJJFZCRTK-UHFFFAOYSA-N
-HMDB0000296	244.069536126	245.076812526	243.062259726	Uridine	C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESISA-N
-HMDB0000300	112.027277382	113.034553782	111.020000982	Uracil	C4H4N2O2	ISAKRJDGNUQOIC-UHFFFAOYSA-N
-HMDB0000317	132.07864425	133.08592065	131.07136785	"2-Hydroxy-3-methylpentanoic acid"	C6H12O3	RILPIWOPNGRASR-RFZPGFLSSA-N
-HMDB0000318	170.057908808	171.065185208	169.050632408	3,4-Dihydroxyphenylglycol	C8H10O4	MTVWFVDWRVYDOR-UHFFFAOYSA-N
-HMDB0000336	104.047344122	105.054620522	103.040067722	"(R)-3-Hydroxyisobutyric acid"	C4H8O3	DBXBTMSZEOQQDU-GSVOUGTGSA-N
-HMDB0000337	120.042258744	121.049535144	119.034982344	"(S)-3,4-Dihydroxybutyric acid"	C4H8O4	DZAIOXUZHHTJKN-UHFFFAOYSA-N
-HMDB0000357	104.047344122	105.054620522	103.040067722	"3-Hydroxybutyric acid"	C4H8O3	WHBMMWSBFZVSSR-UHFFFAOYSA-N
-HMDB0000360	120.042258744	121.049535144	119.034982344	"2,4-Dihydroxybutanoic acid"	C4H8O4	UFYGCFHQAXXBCF-UHFFFAOYSA-N
-HMDB0000379	206.042652674	207.049929074	205.035376274	"2-Methylcitric acid"	C7H10O7	YNOXCRMFGMSKIJ-UHFFFAOYSA-N
-HMDB0000407	118.062994186	119.070270586	117.055717786	"2-Hydroxy-3-methylbutyric acid"	C5H10O3	NGEWQZIDQIYUNV-UHFFFAOYSA-N
-HMDB0000428	148.037173366	149.044449766	147.029896966	"3-Hydroxyglutaric acid"	C5H8O5	ZQHYXNSQOIDNTL-UHFFFAOYSA-N
-HMDB0000440	152.047344122	153.054620522	151.040067722	"3-Hydroxyphenylacetic acid"	C8H8O3	FVMDYYGIDFPZAX-UHFFFAOYSA-N
-HMDB0000448	146.057908808	147.065185208	145.050632408	"Adipic acid"	C6H10O4	WNLRTRBMVRJNCN-UHFFFAOYSA-N
-HMDB0000450	162.100442324	163.107718724	161.093165924	5-Hydroxylysine	C6H14N2O3	YSMODUONRAFBET-UHNVWZDZSA-N
-HMDB0000452	103.063328537	104.070604937	102.056052137	"L-alpha-Aminobutyric acid"	C4H9NO2	QWCKQJZIFLGMSD-VKHMYHEASA-N
-HMDB0000462	158.043990078	159.051266478	157.036713678	Allantoin	C4H6N4O3	POJWUDADGALRAB-UHFFFAOYSA-N
-HMDB0000464	39.962591155	40.969867555	38.955314755	Calcium	Ca	BHPQYMZQTOCNFJ-UHFFFAOYSA-N
-HMDB0000468	237.086189243	238.093465643	236.078912843	Biopterin	C9H11N5O3	LHQIJBMDNUYRAM-DZSWIPIPSA-N
-HMDB0000472	220.08479226	221.09206866	219.07751586	5-Hydroxy-L-tryptophan	C11H12N2O3	LDCYZAJDBXYCGN-VIFPVBQESA-N
-HMDB0000479	169.085126611	170.092403011	168.077850211	3-Methylhistidine	C7H11N3O2	JDHILDINMRGULE-LURJTMIESA-N
-HMDB0000482	144.115029756	145.122306156	143.107753356	"Caprylic acid"	C8H16O2	WWZKQHOCKIZLMA-UHFFFAOYSA-N
-HMDB0000491	130.062994186	131.070270586	129.055717786	"3-Methyl-2-oxovaleric acid"	C6H10O3	JVQYSWDUAOAHFM-UHFFFAOYSA-N
-HMDB0000492	34.968852707	35.976129107	33.961576307	"Chloride ion"	Cl	VEXZGXHMUGYJMC-UHFFFAOYSA-M
-HMDB0000500	138.031694053	139.038970453	137.024417653	"4-Hydroxybenzoic acid"	C7H6O3	FJKROLUGYXJWQN-UHFFFAOYSA-N
-HMDB0000501	400.334130652	401.341407052	399.326854252	7-Ketocholesterol	C27H44O2	YIKKMWSQVKJCOP-QJFKPLHKSA-N
-HMDB0000508	152.068473494	153.075749894	151.061197094	Ribitol	C5H12O5	HEBKCHPVOIAQTA-ZXFHETKHSA-N
-HMDB0000517	174.111675712	175.118952112	173.104399312	L-Arginine	C6H14N4O2	ODKSFYDXXFIFQN-BYPYZUCNSA-N
-HMDB0000522	144.042258744	145.049535144	143.034982344	"3-Methylglutaconic acid"	C6H8O4	WKRBKYFIJPGYQC-DUXPYHPUSA-N
-HMDB0000531	118.062994186	119.070270586	117.055717786	"3-Hydroxyvaleric acid"	C5H10O3	REKYPYSUBKSCAT-UHFFFAOYSA-N
-HMDB0000535	116.083729628	117.091006028	115.076453228	"Caproic acid"	C6H12O2	FUZZWVXGSFPDMH-UHFFFAOYSA-N
-HMDB0000538	506.995745159	508.003021559	505.988468759	"Adenosine triphosphate"	C10H16N5O13P3	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
-HMDB0000547	23.985041898	24.992318298	22.977765498	Magnesium	Mg	JLVVSXFLKOJNIY-UHFFFAOYSA-N
-HMDB0000557	131.094628665	132.101905065	130.087352265	L-Alloisoleucine	C6H13NO2	AGPKZVBTJJNPAG-UHNVWZDZSA-N
-HMDB0000562	113.058911861	114.066188261	112.051635461	Creatinine	C4H7N3O	DDRJAANPRJIHGJ-UHFFFAOYSA-N
-HMDB0000568	152.068473494	153.075749894	151.061197094	D-Arabitol	C5H12O5	HEBKCHPVOIAQTA-QWWZWVQMSA-N
-HMDB0000574	121.019749163	122.027025563	120.012472763	L-Cysteine	C3H7NO2S	XUJNEKJLAYXESH-REOHCLBHSA-N
-HMDB0000586	38.963706861	39.970983261	37.956430461	Potassium	K	NPYPAHLBTDXSSS-UHFFFAOYSA-N
-HMDB0000588	22.989769675	23.997046075	21.982493275	Sodium	Na	FKNQFGJONOIPTF-UHFFFAOYSA-N
-HMDB0000595	62.00039393	63.00767033	60.99311753	"Hydrogen carbonate"	CH2O3	BVKZGUZCCUSVTD-UHFFFAOYSA-N
-HMDB0000599	51.940511904	52.947788304	50.933235504	Chromium	Cr	BFGKITSFLPAWGI-UHFFFAOYSA-N
-HMDB0000606	148.037173366	149.044449766	147.029896966	"D-2-Hydroxyglutaric acid"	C5H8O5	HWXBTNAVRSUOJR-GSVOUGTGSA-N
-HMDB0000607	1355.575230332	1356.582506732	1354.567953932	Cyanocobalamin	C63H89CoN14O14P	SEKGMJVHSBBHRD-WZHZPDAFSA-M
-HMDB0000608	58.933200194	59.940476594	57.925923794	Cobalt	Co	XLJKHNWPARRRJB-UHFFFAOYSA-N
-HMDB0000613	136.037173366	137.044449766	135.029896966	"Erythronic acid"	C4H8O5	JPIJQSOTBSSVTP-PWNYCUMCSA-N
-HMDB0000622	132.042258744	133.049535144	131.034982344	"Ethylmalonic acid"	C5H8O4	UKFXDFUAPNAMPJ-UHFFFAOYSA-N
-HMDB0000638	200.177630012	201.184906412	199.170353612	"Dodecanoic acid"	C12H24O2	POULHZVOKOAJMA-UHFFFAOYSA-N
-HMDB0000641	146.069142196	147.076418596	145.061865796	L-Glutamine	C5H10N2O3	ZDXPYRJPNDTMRX-VKHMYHEASA-N
-HMDB0000646	150.05282343	151.06009983	149.04554703	L-Arabinose	C5H10O5	SRBFZHDQGSBBOR-HWQSCIPKSA-N
-HMDB0000657	62.929601079	63.936877479	61.922324679	Copper	Cu	JPVYNHNXODAKFH-UHFFFAOYSA-N
-HMDB0000660	180.063388116	181.070664516	179.056111716	D-Fructose	C6H12O6	RFSUNEUAIZKAJO-ARQDHWQXSA-N
-HMDB0000661	132.042258744	133.049535144	131.034982344	"Glutaric acid"	C5H8O4	JFCQEDHGNNZCLN-UHFFFAOYSA-N
-HMDB0000670	188.127325776	189.134602176	187.120049376	Homo-L-arginine	C7H16N4O2	QUOGESRFPZDMMT-YFKPBYRVSA-N
-HMDB0000673	280.240230268	281.247506668	279.232953868	"Linoleic acid"	C18H32O2	OYHQOLUKZRVURQ-HZJYTTRNSA-N
-HMDB0000675	253.80893684	254.81621324	252.80166044	Iodine	I2	PNDPGZBMCMUPRI-UHFFFAOYSA-N
-HMDB0000676	268.05514839	269.06242479	267.04787199	L-Homocystine	C8H16N2O4S2	ZTVZLYBCZNMWCF-ZBHICJROSA-N
-HMDB0000684	208.08479226	209.09206866	207.07751586	L-Kynurenine	C10H12N2O3	YGPSJZOEDVAXAB-QMMMGPOBSA-N
-HMDB0000687	131.094628665	132.101905065	130.087352265	L-Leucine	C6H13NO2	ROHFNLRQFUQHCH-YFKPBYRVSA-N
-HMDB0000691	104.010958616	105.018235016	103.003682216	"Malonic acid"	C3H4O4	OFOBLEOULBTSOW-UHFFFAOYSA-N
-HMDB0000692	55.934942133	56.942218533	54.927665733	Fe2+	Fe	CWYNVVGOOAEACU-UHFFFAOYSA-N
-HMDB0000694	148.037173366	149.044449766	147.029896966	"L-2-Hydroxyglutaric acid"	C5H8O5	HWXBTNAVRSUOJR-VKHMYHEASA-N
-HMDB0000695	130.062994186	131.070270586	129.055717786	Ketoleucine	C6H10O3	BKAJNAXTPSGJCU-UHFFFAOYSA-N
-HMDB0000696	149.051049291	150.058325691	148.043772891	L-Methionine	C5H11NO2S	FFEARJCKVFRZRR-BYPYZUCNSA-N
-HMDB0000700	90.031694058	91.038970458	89.024417658	"Hydroxypropionic acid"	C3H6O3	ALRHLSYJTWAHJZ-UHFFFAOYSA-N
-HMDB0000710	104.047344122	105.054620522	103.040067722	"4-Hydroxybutyric acid"	C4H8O3	SJZRECIVHVDYJC-UHFFFAOYSA-N
-HMDB0000714	179.058243159	180.065519559	178.050966759	"Hippuric acid"	C9H9NO3	QIAFMBKCNZACKA-UHFFFAOYSA-N
-HMDB0000715	189.042593095	190.049869495	188.035316695	"Kynurenic acid"	C10H7NO3	HCZHHEIFKROPDY-UHFFFAOYSA-N
-HMDB0000718	102.068079564	103.075355964	101.060803164	"Isovaleric acid"	C5H10O2	GWYFCOCPABKNJV-UHFFFAOYSA-N
-HMDB0000721	172.08479226	173.09206866	171.07751586	Glycylproline	C7H12N2O3	KZNQNBZMBZJQJO-UHFFFAOYSA-N
-HMDB0000725	131.058243159	132.065519559	130.050966759	4-Hydroxyproline	C5H9NO3	PMMYEEVYMWASQN-DMTCNVIQSA-N
-HMDB0000742	135.035399227	136.042675627	134.028122827	Homocysteine	C4H9NO2S	FFFHZYDWPBMWHY-UHFFFAOYSA-N
-HMDB0000744	134.021523302	135.028799702	133.014246902	"Malic acid"	C4H6O5	BJEPYKJPYRNKOW-UHFFFAOYSA-N
-HMDB0000745	240.122240398	241.129516798	239.114963998	Homocarnosine	C10H16N4O3	CCLQKVKJOGVQLU-QMMMGPOBSA-N
-HMDB0000746	132.07864425	133.08592065	131.07136785	"Hydroxyisocaproic acid"	C6H12O3	LVRFTAZAXQPQHI-YFKPBYRVSA-N
-HMDB0000751	150.05282343	151.06009983	149.04554703	L-Threo-2-pentulose	C5H10O5	ZAQJHHRNXZUBTE-WVZVXSGGSA-N
-HMDB0000754	118.062994186	119.070270586	117.055717786	"3-Hydroxyisovaleric acid"	C5H10O3	AXFYFNCPONWUHW-UHFFFAOYSA-N
-HMDB0000755	182.057908808	183.065185208	181.050632408	"Hydroxyphenyllactic acid"	C9H10O4	JVGVDSSUAVXRDY-UHFFFAOYSA-N
-HMDB0000763	191.058243159	192.065519559	190.050966759	"5-Hydroxyindoleacetic acid"	C10H9NO3	DUUGKQCEGZLZNO-UHFFFAOYSA-N
-HMDB0000765	182.07903818	183.08631458	181.07176178	Mannitol	C6H14O6	FBPFZTCFMRRESA-KVTDHHQDSA-N
-HMDB0000784	188.104859	189.1121354	187.0975826	"Azelaic acid"	C9H16O4	BDJRBEYXGGNYIS-UHFFFAOYSA-N
-HMDB0000787	241.117489371	242.124765771	240.110212971	Sapropterin	C9H15N5O3	FNKQXYHWGSIFBK-BYAPIUGTSA-N
-HMDB0000797	454.073708604	455.080985004	453.066432204	SAICAR	C13H19N4O12P	NAQGHJTUZRHGAC-ZZZDFHIKSA-N
-HMDB0000806	228.20893014	229.21620654	227.20165374	"Myristic acid"	C14H28O2	TUNFSRHWOTWDNC-UHFFFAOYSA-N
-HMDB0000812	175.048072403	176.055348803	174.040796003	"N-Acetyl-L-aspartic acid"	C6H9NO5	OTCCIMWXFLJLIA-BYPYZUCNSA-N
-HMDB0000819	183.089543287	184.096819687	182.082266887	Normetanephrine	C9H13NO3	YNYAYWLBAHXHLL-UHFFFAOYSA-N
-HMDB0000824	217.131408101	218.138684501	216.124131701	Propionylcarnitine	C10H19NO4	UFAHZIUFPNSHSL-UHFFFAOYSA-N
-HMDB0000827	284.271530396	285.278806796	283.264253996	"Stearic acid"	C18H36O2	QIQXTHQIDYTFRH-UHFFFAOYSA-N
-HMDB0000830	267.095416525	268.102692925	266.088140125	"Neuraminic acid"	C9H17NO8	CERZMXAJYMMUDR-YOQZMRDMSA-N
-HMDB0000845	253.081103865	254.088380265	252.073827465	Neopterin	C9H11N5O4	BMQYVXCPAOLZOK-UHFFFAOYSA-N
-HMDB0000863	60.057514878	61.064791278	59.050238478	"Isopropyl alcohol"	C3H8O	KFZMGEQAYNKOFK-UHFFFAOYSA-N
-HMDB0000870	111.079647303	112.086923703	110.072370903	Histamine	C5H9N3	NTYJJOPFIAHURM-UHFFFAOYSA-N
-HMDB0000883	117.078978601	118.086255001	116.071702201	L-Valine	C5H11NO2	KZSNJWFQEVHDMF-BYPYZUCNSA-N
-HMDB0000893	174.089208936	175.096485336	173.081932536	"Suberic acid"	C8H14O4	TYFQFVWCELRYAO-UHFFFAOYSA-N
-HMDB0000895	146.118103761	147.125380161	145.110827361	"Acetylcholine "	C7H16NO2	OIPILFWXSMYKGL-UHFFFAOYSA-N
-HMDB0000898	125.095297367	126.102573767	124.088020967	1-Methylhistamine	C6H11N3	FHQDWPCFSJMNCT-UHFFFAOYSA-N
-HMDB0000904	175.095691297	176.102967697	174.088414897	Citrulline	C6H13N3O3	RHGKLRLOHDJJDR-BYPYZUCNSA-N
-HMDB0000906	59.073499293	60.080775693	58.066222893	Trimethylamine	C3H9N	GETQZCLCWQTVFV-UHFFFAOYSA-N
-HMDB0000912	383.107712545	384.114988945	382.100436145	Succinyladenosine	C14H17N5O8	VKGZCEJTCKHMRL-VWJPMABRSA-N
-HMDB0000929	204.089877638	205.097154038	203.082601238	L-Tryptophan	C11H12N2O2	QIVBCDIJIAJPQS-VIFPVBQESA-N
-HMDB0000939	384.12158847	385.12886487	383.11431207	S-Adenosylhomocysteine	C14H20N6O5S	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
-HMDB0000990	44.02621475	45.03349115	43.01893835	Acetaldehyde	C2H4O	IKHGUXGNUITLKF-UHFFFAOYSA-N
-HMDB0000996	153.009578407	154.016854807	152.002302007	3-Sulfinoalanine	C3H7NO4S	WVMUCBHSEHBMKA-REOHCLBHSA-N
-HMDB0001035	1045.534514801	1046.541791201	1044.527238401	"Angiotensin II"	C50H71N13O12	CZGUSIXMZVURDU-JZXHSEFVSA-N
-HMDB0001043	304.240230268	305.247506668	303.232953868	"Arachidonic acid"	C20H32O2	YZXBAPSDXZZRGB-DOFZRALJSA-N
-HMDB0001046	176.094963016	177.102239416	175.087686616	Cotinine	C10H12N2O	UIKROCXWUNQSPJ-UHFFFAOYSA-N
-HMDB0001067	304.090665498	305.097941898	303.083389098	"N-Acetylaspartylglutamic acid"	C11H16N2O8	OPVPGKGADVGKTG-UHFFFAOYSA-N
-HMDB0001085	336.230059512	337.237335912	335.222783112	"Leukotriene B4"	C20H32O4	VNYSSYRCGWBHLG-AMOLWHMGSA-N
-HMDB0001123	137.047678473	138.054954873	136.040402073	"2-Aminobenzoic acid"	C7H7NO2	RWZYAGGXGHYGMB-UHFFFAOYSA-N
-HMDB0001139	354.240624198	355.247900598	353.233347798	"Prostaglandin F2a"	C20H34O5	PXGPLTODNUVGFL-UAAPODJFSA-N
-HMDB0001185	399.145063566	400.152339966	398.137787166	S-Adenosylmethionine	C15H23N6O5S	MEFKEPWMEQBLKI-AIRLBKTGSA-O
-HMDB0001189	179.094628665	180.101905065	178.087352265	2(N)-Methyl-norsalsolinol	C10H13NO2	WETXYFNVBDLWIW-UHFFFAOYSA-N
-HMDB0001198	625.303300807	626.310577207	624.296024407	"Leukotriene C4"	C30H47N3O9S	GWNVDXQDILPJIG-NXOLIXFESA-N
-HMDB0001201	443.024329371	444.031605771	442.017052971	"Guanosine diphosphate"	C10H15N5O11P2	QGWNDRXFNXRZMB-UUOKFMHZSA-N
-HMDB0001220	352.224974134	353.232250534	351.217697734	"Prostaglandin E2"	C20H32O5	XEYBRNLFEZDVAW-ARSRFYASSA-N
-HMDB0001247	26.981538441	27.988814841	25.974262041	Aluminum	Al	XAGFODPZIPBFFR-UHFFFAOYSA-N
-HMDB0001256	202.215746852	203.223023252	201.208470452	Spermine	C10H26N4	PFNFFQXMRSDOHW-UHFFFAOYSA-N
-HMDB0001257	145.157897623	146.165174023	144.150621223	Spermidine	C7H19N3	ATHGHQPFGPMSJY-UHFFFAOYSA-N
-HMDB0001259	102.031694058	103.038970458	101.024417658	"Succinic acid semialdehyde"	C4H6O3	UIUJIQZEACWQSV-UHFFFAOYSA-N
-HMDB0001273	522.990659781	523.997936181	521.983383381	"Guanosine triphosphate"	C10H16N5O14P3	XKMLYUALXHKNFT-UUOKFMHZSA-N
-HMDB0001302	97.905407846	98.912684246	96.898131446	Molybdenum	Mo	MMVYPOCJESWGTC-UHFFFAOYSA-N
-HMDB0001310	89.047678473	90.054954873	88.040402073	D-Alanine	C3H7NO2	QNAYBMKLOCPYGJ-UWTATZPHSA-N
-HMDB0001311	90.031694058	91.038970458	89.024417658	"D-Lactic acid"	C3H6O3	JVTAAEKCZFNVCJ-UWTATZPHSA-N
-HMDB0001314	345.047434275	346.054710675	344.040157875	"Cyclic GMP"	C10H12N5O7P	ZOOGRGPOEVQQDX-UUOKFMHZSA-N
-HMDB0001315	30.973761512	31.981037912	29.966485112	Phosphorus	P	OAICVXFJPJFONN-UHFFFAOYSA-N
-HMDB0001325	188.152477894	189.159754294	187.145201494	N6,N6,N6-Trimethyl-L-lysine	C9H20N2O2	MXNRLFUSFKVQSK-QMMMGPOBSA-N
-HMDB0001327	84.911789341	85.919065741	83.904512941	Rubidium	Rb	NCCSSGKUIKYAJD-UHFFFAOYSA-N
-HMDB0001333	54.938049636	55.945326036	53.930773236	Manganese	Mn	WAEMQWOKJMHJLA-UHFFFAOYSA-N
-HMDB0001336	168.042258744	169.049535144	167.034982344	"3,4-Dihydroxybenzeneacetic acid"	C8H8O4	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
-HMDB0001341	427.029414749	428.036691149	426.022138349	ADP	C10H15N5O10P2	XTWYTFMLZFPYCI-KQYNXXCUSA-N
-HMDB0001348	731.606699942	732.613976342	730.599423542	SM(d18:1/18:0)	C41H84N2O6P	LKQLRGMMMAHREN-YJFXYUILSA-O
-HMDB0001349	79.916521828	80.923798228	78.909245428	Selenium	Se	MFSBVGSNNPNWMD-UHFFFAOYSA-N
-HMDB0001355	291.033029765	292.040306165	290.025753365	Parathion	C10H14NO5PS	LCCNCVORNKJIRZ-UHFFFAOYSA-N
-HMDB0001372	425.044967696	426.052244096	424.037691296	"Thiamine pyrophosphate"	C12H19N4O7P2S	AYEKOFBPNLCAJY-UHFFFAOYSA-O
-HMDB0001389	232.121177766	233.128454166	231.113901366	Melatonin	C13H16N2O2	DRLFMBDRBRZALE-UHFFFAOYSA-N
-HMDB0001396	459.186631567	460.193907967	458.179355167	"5-Methyltetrahydrofolic acid"	C20H25N7O6	ZNOVTXRBGFNYRX-ZGTCLIOFSA-N
-HMDB0001403	352.224974134	353.232250534	351.217697734	"Prostaglandin D2"	C20H32O5	BHMBVRSPMRCCGG-OUTUXVNYSA-N
-HMDB0001414	88.100048394	89.107324794	87.092771994	Putrescine	C4H12N2	KIDHWZJUCRJVML-UHFFFAOYSA-N
-HMDB0001419	402.349780716	403.357057116	401.342504316	24-Hydroxycholesterol	C27H46O2	IOWMKBFJCNLRTC-XWXSNNQWSA-N
-HMDB0001431	168.089877638	169.097154038	167.082601238	Pyridoxamine	C8H12N2O2	NHZMQXZHNVQTQA-UHFFFAOYSA-N
-HMDB0001432	130.121846468	131.129122868	129.114570068	Agmatine	C5H14N4	QYPPJABKJHAVHS-UHFFFAOYSA-N
-HMDB0001434	211.084457909	212.091734309	210.077181509	3-Methoxytyrosine	C10H13NO4	PFDUUKDQEHURQC-UHFFFAOYSA-N
-HMDB0001449	318.255880332	319.263156732	317.248603932	Allopregnanolone	C21H34O2	AURFZBICLPNKBZ-SYBPFIFISA-N
-HMDB0001452	352.224974134	353.232250534	351.217697734	"Thromboxane A2"	C20H32O5	DSNBHJFQCNUKMA-SCKDECHMSA-N
-HMDB0001453	57.975144695	58.982421095	56.967868295	Thiocyanate	CNS	ZMZDMBWJUHKJPS-UHFFFAOYSA-M
-HMDB0001475	89.904703679	90.911980079	88.897427279	Zirconium	Zr	GBNDTYKAOXLLID-UHFFFAOYSA-N
-HMDB0001478	71.949056008	72.956332408	70.941779608	Gallium	GaH3	PHMDYZQXPPOZDG-UHFFFAOYSA-N
-HMDB0001488	123.032028409	124.039304809	122.024752009	"Nicotinic acid"	C6H5NO2	PVNIIMVLHYAWGP-UHFFFAOYSA-N
-HMDB0001490	184.073558872	185.080835272	183.066282472	Vanylglycol	C9H12O4	FBWPWWWZWKPJFL-UHFFFAOYSA-N
-HMDB0001491	247.024573569	248.031849969	246.017297169	"Pyridoxal 5'-phosphate"	C8H10NO6P	NGVDGCNFYWLIFO-UHFFFAOYSA-N
-HMDB0001496	402.349780716	403.357057116	401.342504316	7a-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-AWBHSAGMSA-N
-HMDB0001509	352.224974134	353.232250534	351.217697734	"20-Hydroxy-leukotriene B4"	C20H32O5	PTJFJXLGRSTECQ-PSPARDEHSA-N
-HMDB0001522	73.063997239	74.071273639	72.056720839	Methylguanidine	C2H7N3	CHJJGSNFBQVOTG-UHFFFAOYSA-N
-HMDB0001539	202.14297584	203.15025224	201.13569944	"Asymmetric dimethylarginine"	C8H18N4O2	YDGMGEXADBMOMJ-LURJTMIESA-N
-HMDB0001545	167.058243159	168.065519559	166.050966759	Pyridoxal	C8H9NO3	RADKZDMFGJYCBB-UHFFFAOYSA-N
-HMDB0001565	184.073869485	185.081145885	183.066593085	Phosphorylcholine	C5H15NO4P	YHHSONZFOIEMCP-UHFFFAOYSA-O
-HMDB0001644	150.05282343	151.06009983	149.04554703	D-Xylulose	C5H10O5	ZAQJHHRNXZUBTE-WUJLRWPWSA-N
-HMDB0001659	58.041864814	59.049141214	57.034588414	Acetone	C3H6O	CSCPPACGZOOCGX-UHFFFAOYSA-N
-HMDB0001830	314.224580204	315.231856604	313.217303804	Progesterone	C21H30O2	RJKFOVLPORLFTN-LEKSSAKUSA-N
-HMDB0001842	59.048347175	60.055623575	58.041070775	Guanidine	CH5N3	ZRALSGWEFCBTJO-UHFFFAOYSA-N
-HMDB0001847	194.080375584	195.087651984	193.073099184	Caffeine	C8H10N4O2	RYYVLZVUVIJVGH-UHFFFAOYSA-N
-HMDB0001851	152.068473494	153.075749894	151.061197094	L-Arabitol	C5H12O5	HEBKCHPVOIAQTA-IMJSIDKUSA-N
-HMDB0001855	177.078978601	178.086255001	176.071702201	5-Hydroxytryptophol	C10H11NO2	KQROHCSYOGBQGJ-UHFFFAOYSA-N
-HMDB0001859	151.063328537	152.070604937	150.056052137	Acetaminophen	C8H9NO2	RZVAJINKPMORJF-UHFFFAOYSA-N
-HMDB0001860	180.06472552	181.07200192	179.05744912	Paraxanthine	C7H8N4O2	QUNWUDVFRNGTCO-UHFFFAOYSA-N
-HMDB0001873	88.0524295	89.0597059	87.0451531	"Isobutyric acid"	C4H8O2	KQNPFQTWMSNSAP-UHFFFAOYSA-N
-HMDB0001875	32.02621475	33.03349115	31.01893835	Methanol	CH4O	OKKJLVBELUTLKV-UHFFFAOYSA-N
-HMDB0001881	76.0524295	77.0597059	75.0451531	"Propylene glycol"	C3H8O2	DNIAPMSPPWPWGF-UHFFFAOYSA-N
-HMDB0001889	180.06472552	181.07200192	179.05744912	Theophylline	C7H8N4O2	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
-HMDB0001893	430.381080844	431.388357244	429.373804444	alpha-Tocopherol	C29H50O2	GVJHHUAWPYXKBD-IEOSBIPESA-N
-HMDB0001896	191.094628665	192.101905065	190.087352265	5-Methoxytryptophol	C11H13NO2	QLWKTGDEPLRFAT-UHFFFAOYSA-N
-HMDB0001897	1346.728146002	1347.735422402	1345.720869602	"Substance P"	C63H98N18O13S	ADNPLDHMAVUMIW-SGTHPBLKSA-N
-HMDB0001904	226.05897144	227.06624784	225.05169504	3-Nitrotyrosine	C9H10N2O5	FBTSQILOGYXGMD-LURJTMIESA-N
-HMDB0001920	271.193614427	272.200890827	270.186338027	Dextromethorphan	C18H25NO	MKXZASYAUGDDCJ-CGTJXYLNSA-N
-HMDB0001925	206.13067982	207.13795622	205.12340342	Ibuprofen	C13H18O2	HEFNNWSXXWATRW-UHFFFAOYSA-N
-HMDB0001929	361.143784348	362.151060748	360.136507948	Levofloxacin	C18H20FN3O4	GSDSWSVVBLHKDQ-JTQLQIEISA-N
-HMDB0001959	231.158291553	232.165567953	230.151015153	Gamma-Aminobutyryl-lysine	C10H21N3O3	OCBQYJFUZHJRIU-UHFFFAOYSA-N
-HMDB0001960	123.933496699	124.940773099	122.926220299	Tin	H4Sn	PXQLTWWGPFDWNT-UHFFFAOYSA-N
-HMDB0001966	47.947947053	48.955223453	46.940670653	Titanium	Ti	LCKIEQZJEYYRIY-UHFFFAOYSA-N
-HMDB0001980	1055.431705989	1056.438982389	1054.424429589	Vasopressin	C46H65N13O12S2	BJFIDCADFRDPIO-ZCCHBGLBSA-N
-HMDB0001989	183.950932553	184.958208953	182.943656153	Tungsten	W	YFGRPIXHCIXTLM-UHFFFAOYSA-N
-HMDB0002013	231.14705816	232.15433456	230.13978176	Butyrylcarnitine	C11H21NO4	QWYFHHGCZUCMBN-SECBINFHSA-N
-HMDB0002017	121.089149357	122.096425757	120.081872957	1-Phenylethylamine	C8H11N	RQEUFEKYXDPUSK-UHFFFAOYSA-N
-HMDB0002024	126.042927446	127.050203846	125.035651046	"Imidazoleacetic acid"	C5H6N2O2	PRJKNHOMHKJCEJ-UHFFFAOYSA-N
-HMDB0002027	384.33921603	385.34649243	383.33193963	8-Dehydrocholesterol	C27H44O	VUKORTMHZDZZFR-BXAZICILSA-N
-HMDB0002031	146.069142196	147.076418596	145.061865796	"Ureidoisobutyric acid"	C5H10N2O3	PHENTZNALBMCQD-UHFFFAOYSA-N
-HMDB0002032	167.044324429	168.051600829	166.037048029	8-Hydroxyguanine	C5H5N5O2	CLGFIVUFZRGQRP-UHFFFAOYSA-N
-HMDB0002038	160.121177766	161.128454166	159.113901366	N(6)-Methyllysine	C7H16N2O2	PQNASZJZHFPQLE-LURJTMIESA-N
-HMDB0002044	299.086583173	300.093859573	298.079306773	8-Hydroxyguanosine	C10H13N5O6	FPGSEBKFEJEOSA-UMMCILCDSA-N
-HMDB0002061				"Hyaluronic acid"	(C14H21NO11)nH2O	LJKKEBYAXYCTNF-GIXQJHCPSA-N
-HMDB0002100	299.282429433	300.289705833	298.275153033	Palmitoylethanolamide	C18H37NO2	HXYVTAGFYLMHSO-UHFFFAOYSA-N
-HMDB0002103	402.349780716	403.357057116	401.342504316	27-Hydroxycholesterol	C27H46O2	FYHRJWMENCALJY-YSQMORBQSA-N
-HMDB0002111	18.010564686	19.017841086	17.003288286	Water	H2O	XLYOFNOQVPJJNP-UHFFFAOYSA-N
-HMDB0002151	78.013935504	79.021211904	77.006659104	"Dimethyl sulfoxide"	C2H6OS	IAZDPXIOMUYVGZ-UHFFFAOYSA-N
-HMDB0002174	1328.563777	1329.5710534	1327.5565006	Cobalamin	C62H88CoN13O14P	NSLAUEAQDBERRV-DSRCUDDDSA-L
-HMDB0002175	27.976926533	28.984202933	26.969650133	Silicon	Si	RWMKKWXZFRMVPB-UHFFFAOYSA-N
-HMDB0002179	62.995642896	64.002919296	61.988366496	Peroxynitrite	HNO3	CMFNMSMUKZHDEY-UHFFFAOYSA-N
-HMDB0002183	328.240230268	329.247506668	327.232953868	"Docosahexaenoic acid"	C22H32O2	MBMBGCFOFBJSGT-KUBAVDMBSA-N
-HMDB0002200	439.239244469	440.246520869	438.231968069	"Leukotriene E4"	C23H37NO5S	OTZRAYGBFWZKMX-FRFVZSDQSA-N
-HMDB0002243	123.032028409	124.039304809	122.024752009	"Picolinic acid"	C6H5NO2	SIOXPEMLGUPBBT-UHFFFAOYSA-N
-HMDB0002265	338.245709576	339.252985976	337.238433176	14,15-DiHETrE	C20H34O4	SYAWGTIVOGUZMM-ILYOTBPNSA-N
-HMDB0002274	1343.587806391	1344.595082791	1342.580529991	Methylcobalamin	C63H91CoN13O14P	JEWJRMKHSMTXPP-WZHZPDAFSA-L
-HMDB0002283	320.23514489	321.24242129	319.22786849	14R,15S-EpETrE	C20H32O3	JBSCUHKPLGKXKH-LLZJRKGESA-N
-HMDB0002290	74.921596417	75.928872817	73.914320017	Arsenic	As	LULLIKNODDLMDQ-UHFFFAOYSA-N
-HMDB0002303	62.019020882	63.026297282	61.011744482	Dimethylsulfide	C2H6S	QMMFVYPAHWMCMS-UHFFFAOYSA-N
-HMDB0002311	338.245709576	339.252985976	337.238433176	8,9-DiHETrE	C20H34O4	DCJBINATHQHPKO-TYAUOURKSA-N
-HMDB0002314	338.245709576	339.252985976	337.238433176	11,12-DiHETrE	C20H34O4	LRPPQRCHCPFBPE-KROJNAHFSA-N
-HMDB0002386	11.009305466	12.016581866	10.002029066	Boron	B	FRWDHMWMHYXNLW-UHFFFAOYSA-N
-HMDB0002387	9.012182135	10.019458535	8.004905735	Beryllium	Be	PWOSZCQLSAMRQW-UHFFFAOYSA-N
-HMDB0002457	57.935347922	58.942624322	56.928071522	Nickel	Ni	VEQPNABPJHWNSG-UHFFFAOYSA-N
-HMDB0002500	78.918337647	79.925614047	77.911061247	Bromide	Br	CPELXLSAUQHCOX-UHFFFAOYSA-M
-HMDB0002503	50.943963675	51.951240075	49.936687275	Vanadium	V	KOKKJWHERHSKEB-UHFFFAOYSA-N
-HMDB0002659	106.90509302	107.91236942	105.89781662	Silver	Ag	FOIXSVOLVBLSDH-UHFFFAOYSA-N
-HMDB0002666	344.070812254	345.078088654	343.063535854	"Thiamine monophosphate"	C12H17N4O4PS	HZSAJDVWZRBGIF-UHFFFAOYSA-N
-HMDB0002712	164.068473494	165.075749894	163.061197094	1,5-Anhydrosorbitol	C6H12O5	MPCAJMNYNOGXPB-SLPGGIOYSA-N
-HMDB0002786	47.000728281	48.008004681	45.993451881	Nitrite	HNO2	IOVCWXUNBOPUCH-UHFFFAOYSA-N
-HMDB0002820	140.05857751	141.06585391	139.05130111	"Methylimidazoleacetic acid"	C6H8N2O2	ZHCKPJGJQOPTLB-UHFFFAOYSA-N
-HMDB0002825	180.06472552	181.07200192	179.05744912	Theobromine	C7H8N4O2	YAPQBXQYLJRXSA-UHFFFAOYSA-N
-HMDB0002865	1006.436457016	1007.443733416	1005.429180616	Oxytocin	C43H66N12O12S2	XNOPRXBHLZRZKH-MQYCRUOZSA-N
-HMDB0002878	61.987817871	62.995094271	60.980541471	Nitrate	NO3	NHNBFGGVMKEFGY-UHFFFAOYSA-N
-HMDB0002886	370.23553882	371.24281522	369.22826242	"6-Keto-prostaglandin F1a"	C20H34O6	KFGOFTHODYBSGM-ZUNNJUQCSA-N
-HMDB0002917	152.068473494	153.075749894	151.061197094	D-Xylitol	C5H12O5	HEBKCHPVOIAQTA-NGQZWQHPSA-N
-HMDB0002961	290.224580204	291.231856604	289.217303804	Dihydrotestosterone	C19H30O2	NVKAWKQGWWIWPM-ABEVXSGRSA-N
-HMDB0002994	122.057908808	123.065185208	121.050632408	Erythritol	C4H10O4	UNXHWFMMPAWVPI-ZXZARUISSA-N
-HMDB0003080	496.26070819	497.26798459	495.25343179	"Leukotriene D4"	C25H40N2O6S	YEESKJGWJFYOOK-IJHYULJSSA-N
-HMDB0003157	175.059305791	176.066582191	174.052029391	"Guanidinosuccinic acid"	C5H9N3O4	VVHOUVWJCQOYGG-REOHCLBHSA-N
-HMDB0003208	296.307915902	297.315192302	295.300639502	Thromboxane	C20H40O	RZWIIPASKMUIAC-VQTJNVASSA-N
-HMDB0003229	254.224580204	255.231856604	253.217303804	"Palmitoleic acid"	C16H30O2	SECPZKHBENQXJG-FPLPWBNLSA-N
-HMDB0003252	370.23553882	371.24281522	369.22826242	"Thromboxane B2"	C20H34O6	XNRNNGPBEPRNAR-JQBLCGNGSA-N
-HMDB0003332	264.030373428	265.037649828	263.023097028	"3-Methoxy-4-Hydroxyphenylglycol sulfate"	C9H12O7S	SBKADJXSGGTEPN-UHFFFAOYSA-N
-HMDB0003337	612.151961898	613.159238298	611.144685498	"Oxidized glutathione"	C20H32N6O12S2	YPZRWBKMTBYPTK-UHFFFAOYSA-N
-HMDB0003366	58.041864814	59.049141214	57.034588414	Propanal	C3H6O	NBBJYMSMWIIQGU-UHFFFAOYSA-N
-HMDB0003378	29.997988627	31.005265027	28.990712227	"Nitric oxide"	NO	MWUXSHHQAYIFBG-UHFFFAOYSA-N
-HMDB0003379	257.909555916	258.916832316	256.902279516	Triphosphate	H5O10P3	UNXRWKVEANCORM-UHFFFAOYSA-N
-HMDB0003406	105.042593095	106.049869495	104.035316695	D-Serine	C3H7NO3	MTCFGRXMJLQNBG-UWTATZPHSA-N
-HMDB0003464	145.085126611	146.092403011	144.077850211	"4-Guanidinobutanoic acid"	C5H11N3O2	TUHVEAJXIMEOSA-UHFFFAOYSA-N
-HMDB0003625	201.970625604	202.977902004	200.963349204	Mercury	Hg	BQPIGGFYSBELGY-UHFFFAOYSA-N
-HMDB0003626	193.110278729	194.117555129	192.103002329	(R)-N-Methylsalsolinol	C11H15NO2	RKMGOUZXGHZLBJ-SSDOTTSWSA-N
-HMDB0003638	113.903358121	114.910634521	112.896081721	Cadmium	Cd	WLZRMCYVCSSEQC-UHFFFAOYSA-N
-HMDB0003642	87.905614339	88.912890739	86.898337939	Strontium	Sr	PWYYWQHXAPXYMF-UHFFFAOYSA-N
-HMDB0003671	114.10446507	115.11174147	113.09718867	2-Heptanone	C7H14O	CATSNJVOTSVZJV-UHFFFAOYSA-N
-HMDB0003869	275.148120797	276.155397197	274.140844397	Epsilon-(gamma-Glutamyl)-lysine	C11H21N3O5	JPKNLFVGUZRHOB-YUMQZZPRSA-N
-HMDB0003876	320.23514489	321.24242129	319.22786849	15(S)-HETE	C20H32O3	JSFATNQSLKRBCI-VAEKSGALSA-N
-HMDB0003892	193.110278729	194.117555129	192.103002329	(S)-N-Methylsalsolinol	C11H15NO2	RKMGOUZXGHZLBJ-ZETCQYMHSA-N
-HMDB0003933	378.20155335	379.20882975	377.19427695	Pentosidine	C17H26N6O4	AYEKKSTZQYEZPU-RYUDHWBXSA-N
-HMDB0004063	197.105193351	198.112469751	196.097916951	Metanephrine	C10H15NO3	JWJCTZKFYGDABJ-UHFFFAOYSA-N
-HMDB0004080	347.282429433	348.289705833	346.275153033	Anandamide	C22H37NO2	LGEQQWMQCRIYKG-DOFZRALJSA-N
-HMDB0004085	298.28718046	299.29445686	297.27990406	"Tuberculostearic acid"	C19H38O2	BEOUGZFCUMNGOU-UHFFFAOYSA-N
-HMDB0004087	223.136099549	224.143375949	222.128823149	1-Benzyl-1,2,3,4-tetrahydroisoquinoline	C16H17N	YRYCIFUZSUMAAY-UHFFFAOYSA-N
-HMDB0004118	120.903818044	121.911094444	119.896541644	Antimony	Sb	FAWGZAFXDJGWBB-UHFFFAOYSA-N
-HMDB0004136	122.057908808	123.065185208	121.050632408	D-Threitol	C4H10O4	UNXHWFMMPAWVPI-QWWZWVQMSA-N
-HMDB0004138	196.966551609	197.973828009	195.959275209	Gold	Au	ZBKIUFWVEIBQRT-UHFFFAOYSA-N
-HMDB0004142	137.905241273	138.912517673	136.897964873	Barium	Ba	XDFCIPNJCBUZJN-UHFFFAOYSA-N
-HMDB0004143	180.947996346	181.955272746	179.940719946	Tantalum	Ta	WTKKCYNZRWIVKL-UHFFFAOYSA-N
-HMDB0004207	275.148120797	276.155397197	274.140844397	Glutamyllysine	C11H21N3O5	BBBXWRGITSUJPB-YUMQZZPRSA-N
-HMDB0004225	173.080041233	174.087317633	172.072764833	2-Oxoarginine	C6H11N3O3	ARBHXJXXVVHMET-UHFFFAOYSA-N
-HMDB0004236	334.214409448	335.221685848	333.207133048	"Prostaglandin B2"	C20H30O4	PRFXRIUZNKLRHM-RYPCXPIFSA-N
-HMDB0004259	264.11100701	265.11828341	263.10373061	Acetyl-N-formyl-5-methoxykynurenamine	C13H16N2O4	JYWNYMJKURVPFH-UHFFFAOYSA-N
-HMDB0004264	320.23514489	321.24242129	319.22786849	"14,15-Epoxy-5,8,11-eicosatrienoic acid"	C20H32O3	JBSCUHKPLGKXKH-ILYOTBPNSA-N
-HMDB0004362	156.115029756	157.122306156	155.107753356	4-Hydroxynonenal	C9H16O2	JVJFIQYAHPMBBX-FNORWQNLSA-N
-HMDB0004620	216.122240398	217.129516798	215.114963998	N-a-Acetyl-L-arginine	C8H16N4O3	SNEIUMQYRCDYCH-LURJTMIESA-N
-HMDB0004628	207.97663585	208.98391225	206.96935945	Lead	Pb	RVPVRDXYQKGNMQ-UHFFFAOYSA-N
-HMDB0004645	336.073969576	337.081245976	335.066693176	S-Nitrosoglutathione	C10H16N4O7S	HYHSBSXUHZOYLX-WDSKDSINSA-N
-HMDB0004659	280.31300128	281.32027768	279.30572488	8-Isoprostane	C20H40	UKVVPDHLUHAJNZ-UXHICEINSA-N
-HMDB0004666	378.277009704	379.284286104	377.269733304	2-Arachidonylglycerol	C23H38O4	RCRCTBLIHCHWDZ-DOFZRALJSA-N
-HMDB0004667	296.23514489	297.24242129	295.22786849	"13S-hydroxyoctadecadienoic acid"	C18H32O3	HNICUWMFWZBIFP-IRQZEAMPSA-N
-HMDB0004669	294.219494826	295.226771226	293.212218426	9-OxoODE	C18H30O3	LUZSWWYKKLTDHU-ZJHFMPGASA-N
-HMDB0004670	296.23514489	297.24242129	295.22786849	"Alpha-dimorphecolic acid"	C18H32O3	NPDSHTNEKLQQIJ-UINYOVNOSA-N
-HMDB0004679	320.23514489	321.24242129	319.22786849	8-HETE	C20H32O3	NLUNAYAEIJYXRB-VYOQERLCSA-N
-HMDB0004682	320.23514489	321.24242129	319.22786849	11(R)-HETE	C20H32O3	GCZRCCHPLVMMJE-RSPKXIRXSA-N
-HMDB0004701	296.23514489	297.24242129	295.22786849	"9,10-Epoxyoctadecenoic acid"	C18H32O3	FBUKMFOXMZRGRB-YFHOEESVSA-N
-HMDB0004702	296.23514489	297.24242129	295.22786849	12,13-EpOME	C18H32O3	CCPPLLJZDQAOHD-FLIBITNWSA-N
-HMDB0004704	314.245709576	315.252985976	313.238433176	9,10-DHOME	C18H34O4	XEBKSQSGNGRGDW-YFHOEESVSA-N
-HMDB0004705	314.245709576	315.252985976	313.238433176	12,13-DHOME	C18H34O4	CQSLTKIXAJTQGA-FLIBITNWSA-N
-HMDB0004710	330.240624198	331.247900598	329.233347798	9,10,13-TriHOME	C18H34O5	NTVFQBIHLSPEGQ-SYMVGPSASA-N
-HMDB0004983	94.008850126	95.016126526	93.001573726	"Dimethyl sulfone"	C2H6O2S	HHVIBTZHLRERCL-UHFFFAOYSA-N
-HMDB0004988	140.05857751	141.06585391	139.05130111	"Pi-Methylimidazoleacetic acid"	C6H8N2O2	UJCGYTCAMOHYCG-UHFFFAOYSA-N
-HMDB0005021	383.166747749	384.174024149	382.159471349	Quetiapine	C21H25N3O2S	URKOMYMAXPYINW-UHFFFAOYSA-N
-HMDB0005199	179.094628665	180.101905065	178.087352265	(R)-Salsolinol	C10H13NO2	IBRKLUSXDYATLG-UHFFFAOYSA-N
-HMDB0005768	337.175004249	338.182280649	336.167727849	Kyotorphin	C15H23N5O4	JXNRXNCCROJZFB-RYUDHWBXSA-N
-HMDB0005949	7.016004049	8.023280449	6.008727649	Lithium	Li	HBBGRARXTFLTSG-UHFFFAOYSA-N
-HMDB0005994	100.088815006	101.096091406	99.081538606	Hexanal	C6H12O	JARKCYVAAOWBJS-UHFFFAOYSA-N
-HMDB0005998	320.23514489	321.24242129	319.22786849	"20-Hydroxyeicosatetraenoic acid"	C20H32O3	NNDIXBJHNLFJJP-DTLRTWKJSA-N
-HMDB0006059	366.204238692	367.211515092	365.196962292	"20-Carboxy-leukotriene B4"	C20H30O6	SXWGPVJGNOLNHT-VFLUTPEKSA-N
-HMDB0006088	180.063388116	181.070664516	179.056111716	scyllo-Inositol	C6H12O6	CDAISMWEOUEBRE-CDRYSYESSA-N
-HMDB0006111	320.23514489	321.24242129	319.22786849	12-HETE	C20H32O3	ZNHVWPKMFKADKW-FYMOKONMSA-N
-HMDB0006112	72.021129372	73.028405772	71.013852972	Malondialdehyde	C3H4O2	WSMYVTOQOOLQHP-UHFFFAOYSA-N
-HMDB0006119	402.349780716	403.357057116	401.342504316	7b-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-KGZHIOMZSA-N
-HMDB0006478	86.073164942	87.080441342	85.065888542	Iso-Valeraldehyde	C5H10O	YGHRJJRRZDOVPD-UHFFFAOYSA-N
-HMDB0006483	133.037507717	134.044784117	132.030231317	"D-Aspartic acid"	C4H7NO4	CKLJMWTZIZZHCS-UWTATZPHSA-N
-HMDB0006695	228.11100701	229.11828341	227.10373061	Prolylhydroxyproline	C10H16N2O4	ONPXCLZMBSJLSP-CSMHCCOUSA-N
-HMDB0006730	609.239454997	610.246731397	608.232178597	QYNAD	C25H35N7O11	WKBAPRRMZYHPNB-BXBUPLCLSA-N
-HMDB0010169	703.575399814	704.582676214	702.568123414	SM(d18:1/16:0)	C39H80N2O6P	RWKUXQNLWDTSLO-GWQJGLRPSA-O
-HMDB0010210	318.219494826	319.226771226	317.212218426	15-KETE	C20H30O3	YGJTUEISKATQSM-USWFWKISSA-N
-HMDB0010222	320.23514489	321.24242129	319.22786849	9-HETE	C20H32O3	KATOYYZUTNAWSA-DLJQHUEDSA-N
-HMDB0010223	296.23514489	297.24242129	295.22786849	9-HODE	C18H32O3	NPDSHTNEKLQQIJ-SIGMCMEVSA-N
-HMDB0010384	523.363789599	524.371065999	522.356513199	LysoPC(18:0)	C26H54NO7P	IHNKQIMGVNPMTC-RUZDIDTESA-N
-HMDB0010395	543.332489471	544.339765871	542.325213071	LysoPC(20:4(5Z,8Z,11Z,14Z))	C28H50NO7P	LAXQYRRMGGEGOH-JXRLJXCWSA-N
-HMDB0010396	543.332489471	544.339765871	542.325213071	LysoPC(20:4(8Z,11Z,14Z,17Z))	C28H50NO7P	GOMVPVRDBLLHQC-VEJNOCSESA-N
-HMDB0010409	320.23514489	321.24242129	319.22786849	11,12-EpETrE	C20H32O3	DXOYQVHGIODESM-IQCOFVSKSA-N
-HMDB0011134	320.23514489	321.24242129	319.22786849	5-HETE	C20H32O3	KGIJOOYOSFUGPC-JGKLHWIESA-N
-HMDB0011620	125.929815379	126.937091779	124.922538979	Arsenite	AsH3O3	GCPXMJHSNVMWNM-UHFFFAOYSA-N
-HMDB0011697	815.700600326	816.707876726	814.693323926	SM(d18:1/24:0)	C47H96N2O6P	QEDPUVGSSDPBMD-XTAIVQBESA-O
-HMDB0011698	843.731900454	844.739176854	842.724624054	SM(d18:1/26:0)	C49H100N2O6P	VRAWSAPVSSLIRI-MVUJCARGSA-O
-HMDB0011738	275.111735291	276.119011691	274.104458891	N2-gamma-Glutamylglutamine	C10H17N3O6	JBFYFLXEJFQWMU-WDSKDSINSA-N
-HMDB0012100	728.583224846	729.590501246	727.575948446	SM(d18:1/18:1(11Z))	C41H81N2O6P	FZMKZVXNTLAHFD-RTEXEOPXSA-N
-HMDB0012101	728.583224846	729.590501246	727.575948446	SM(d18:1/18:1(9Z))	C41H81N2O6P	NBEADXWAAWCCDG-QDDWGVBQSA-N
-HMDB0012107	812.67712523	813.68440163	811.66984883	SM(d18:1/24:1(15Z))	C47H93N2O6P	WKZHECFHXLTOLJ-QYKFWSDSSA-N
-HMDB0012895	1027.400405861	1028.407682261	1026.393129461	"Arginine vasopressin 1-8"	C44H61N13O12S2	SXYIOPJBWYQZRQ-VMPYSSHJSA-N
-HMDB0012935	1474.912295913	1475.919572313	1473.905019513	"Dynorphin A"	C69H116N23O13	ZIHYAUCIMOSJIH-QGLXRRFISA-O
-HMDB0013072	1650.73230468	1651.73958108	1649.72502828	Somatostatin	C77H106N18O19S2	KTEPWBJBSMMZIC-LJTSQLRWSA-N
-HMDB0013122	507.368874977	508.376151377	506.361598577	LysoPC(P-18:0)	C26H54NO6P	WBOMIOWRFSPZMC-AYICAFKVSA-N
-HMDB0013125	233.126322723	234.133599123	232.119046323	Hydroxypropionylcarnitine	C10H19NO5	QJGJXKFJFRSERW-QMMMGPOBSA-N
-HMDB0013128	246.169984677	247.177261077	245.162708277	Valerylcarnitine	C12H24NO4	VSNFQQXVMPSASB-SNVBAGLBSA-O
-HMDB0013461	840.708425358	841.715701758	839.701148958	SM(d18:1/26:1(17Z))	C49H97N2O6P	YXEXWUZHFGYOHJ-UOJCCMJYSA-N
-HMDB0013462	688.515539212	689.522815612	687.508262812	SM(d18:0/14:1(9Z)(OH))	C37H73N2O7P	ZNHNJXWKKQKMBU-POWUNZFVSA-N
-HMDB0013463	716.54683934	717.55411574	715.53956294	SM(d18:0/16:1(9Z)(OH))	C39H77N2O7P	LPHMSPONPQCKTL-FKUNDBCPSA-N
-HMDB0013464	702.567574782	703.574851182	701.560298382	SM(d18:0/16:1(9Z))	C39H79N2O6P	CGVOQSQIYSUXAT-PPLFXBRHSA-N
-HMDB0013465	754.59887491	755.60615131	753.59159851	SM(d18:0/20:2(11Z,14Z))	C43H83N2O6P	YVTVVJRJLRHYSJ-XJRFMCMQSA-N
-HMDB0013466	800.640739724	801.648016124	799.633463324	SM(d18:0/22:1(13Z)(OH))	C45H89N2O7P	ZUSFLIGNJFDBRL-FYGIKZFGSA-N
-HMDB0013467	798.62508966	799.63236606	797.61781326	SM(d18:0/22:2(13Z,16Z)(OH))	C45H87N2O7P	DRKCMBAZIYFIGX-ZWLRGCNFSA-N
-HMDB0013469	828.672039852	829.679316252	827.664763452	SM(d18:0/24:1(15Z)(OH))	C47H93N2O7P	IOOMOQUTKQGEFH-BSZNTFKYSA-N
-HMDB0013667	88.905847902	89.913124302	87.898571502	Yttrium	Y	VWQVUPCCIRVNHF-UHFFFAOYSA-N
-HMDB0013668	101.904349503	102.911625903	100.897073103	Ruthenium	Ru	KJTLSVCANCCWHF-UHFFFAOYSA-N
-HMDB0013669	132.90544687	133.91272327	131.89817047	Cesium	Cs	TVFDJXOCXUVLDH-UHFFFAOYSA-N
-HMDB0013670	105.903483087	106.910759487	104.896206687	Palladium	Pd	KDLHZDBZIXYQEI-UHFFFAOYSA-N
-HMDB0013671	194.964774449	195.972050849	193.957498049	Platinum	Pt	BASFCYQUMIYNBI-UHFFFAOYSA-N
-HMDB0013672	139.905434035	140.912710435	138.898157635	Cerium	Ce	GWXLDORMOJMVQZ-UHFFFAOYSA-N
-HMDB0015532	63.929146578	64.936422978	62.921870178	Zinc	Zn	HCHKCACWOHOZIP-UHFFFAOYSA-N
-HMDB0029147	275.111735279	276.119011679	274.104458879	N-gamma-Glutamylglutamine	C10H17N3O6	FCWNOQOVMGNKNG-WDSKDSINSA-N
-HMDB0059655	148.037173366	149.044449766	147.029896966	2-Hydroxyglutarate	C5H8O5	HWXBTNAVRSUOJR-UHFFFAOYSA-N
diff -r 7c9269bded0e -r 4373f936111d banks/CSF_v2019Jan17/CSF_v2019Jan17.tabular
--- a/banks/CSF_v2019Jan17/CSF_v2019Jan17.tabular	Tue Jan 14 05:21:23 2020 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,451 +0,0 @@
-HMDB_ID	MzBank	[M+H]+	[M-H]-	MetName	ChemFormula	INChIkey
-HMDB0000001	169.085126611	170.092403011	168.077850211	1-Methylhistidine	C7H11N3O2	BRMWTNUJHUMWMS-LURJTMIESA-N
-HMDB0000005	102.031694058	103.038970458	101.024417658	"2-Ketobutyric acid"	C4H6O3	TYEYBOSBBBHJIV-UHFFFAOYSA-N
-HMDB0000008	104.047344122	105.054620522	103.040067722	"2-Hydroxybutyric acid"	C4H8O3	AFENDNXGAFYKQO-UHFFFAOYSA-N
-HMDB0000011	104.047344122	105.054620522	103.040067722	"(R)-3-Hydroxybutyric acid"	C4H8O3	WHBMMWSBFZVSSR-GSVOUGTGSA-N
-HMDB0000012	228.074621504	229.081897904	227.067345104	Deoxyuridine	C9H12N2O5	MXHRCPNRJAMMIM-SHYZEUOFSA-N
-HMDB0000017	183.053157781	184.060434181	182.045881381	"4-Pyridoxic acid"	C8H9NO4	HXACOUQIXZGNBF-UHFFFAOYSA-N
-HMDB0000019	116.047344122	117.054620522	115.040067722	"alpha-Ketoisovaleric acid"	C5H8O3	QHKABHOOEWYVLI-UHFFFAOYSA-N
-HMDB0000020	152.047344122	153.054620522	151.040067722	"p-Hydroxyphenylacetic acid"	C8H8O3	XQXPVVBIMDBYFF-UHFFFAOYSA-N
-HMDB0000022	167.094628665	168.101905065	166.087352265	3-Methoxytyramine	C9H13NO2	DIVQKHQLANKJQO-UHFFFAOYSA-N
-HMDB0000023	104.047344122	105.054620522	103.040067722	"(S)-3-Hydroxyisobutyric acid"	C4H8O3	DBXBTMSZEOQQDU-VKHMYHEASA-N
-HMDB0000026	132.053492132	133.060768532	131.046215732	"Ureidopropionic acid"	C4H8N2O3	JSJWCHRYRHKBBW-UHFFFAOYSA-N
-HMDB0000027	241.117489371	242.124765771	240.110212971	Tetrahydrobiopterin	C9H15N5O3	FNKQXYHWGSIFBK-UHFFFAOYSA-N
-HMDB0000030	244.088163078	245.095439478	243.080886678	Biotin	C10H16N2O3S	YBJHBAHKTGYVGT-ZKWXMUAHSA-N
-HMDB0000031	290.224580204	291.231856604	289.217303804	Androsterone	C19H30O2	QGXBDMJGAMFCBF-HLUDHZFRSA-N
-HMDB0000032	384.33921603	385.34649243	383.33193963	7-Dehydrocholesterol	C27H44O	UCTLRSWJYQTBFZ-DDPQNLDTSA-N
-HMDB0000034	135.054495185	136.061771585	134.047218785	Adenine	C5H5N5	GFFGJBXGBJISGV-UHFFFAOYSA-N
-HMDB0000038	239.101839307	240.109115707	238.094562907	Dihydrobiopterin	C9H13N5O3	FEMXZDUTFRTWPE-UHFFFAOYSA-N
-HMDB0000039	88.0524295	89.0597059	87.0451531	"Butyric acid"	C4H8O2	FERIUCNNQQJTOY-UHFFFAOYSA-N
-HMDB0000042	60.021129372	61.028405772	59.013852972	"Acetic acid"	C2H4O2	QTBSBXVTEAMEQO-UHFFFAOYSA-N
-HMDB0000044	176.032087988	177.039364388	175.024811588	"Ascorbic acid"	C6H8O6	CIWBSHSKHKDKBQ-JLAZNSOCSA-N
-HMDB0000045	347.063084339	348.070360739	346.055807939	"Adenosine monophosphate"	C10H14N5O7P	UDMBCSSLTHHNCD-KQYNXXCUSA-N
-HMDB0000050	267.096753929	268.104030329	266.089477529	Adenosine	C10H13N5O4	OIRDTQYFTABQOQ-KQYNXXCUSA-N
-HMDB0000051	17.026549101	18.033825501	16.019272701	Ammonia	H3N	QGZKDVFQNNGYKY-UHFFFAOYSA-N
-HMDB0000053	286.193280076	287.200556476	285.186003676	Androstenedione	C19H26O2	AEMFNILZOJDQLW-QAGGRKNESA-N
-HMDB0000054	584.263484904	585.270761304	583.256208504	Bilirubin	C33H36N4O6	BPYKTIZUTYGOLE-IFADSCNNSA-N
-HMDB0000056	89.047678473	90.054954873	88.040402073	beta-Alanine	C3H7NO2	UCMIRNVEIXFBKS-UHFFFAOYSA-N
-HMDB0000058	329.052519653	330.059796053	328.045243253	"Cyclic AMP"	C10H12N5O6P	IVOMOUWHDPKRLL-KQYNXXCUSA-N
-HMDB0000060	102.031694058	103.038970458	101.024417658	"Acetoacetic acid"	C4H6O3	WDJHALXBUFZDSR-UHFFFAOYSA-N
-HMDB0000062	161.105193351	162.112469751	160.097916951	L-Carnitine	C7H15NO3	PHIQHXFUZVPYII-ZCFIWIBFSA-N
-HMDB0000063	362.20932407	363.21660047	361.20204767	Cortisol	C21H30O5	JYGXADMDTFJGBT-VWUMJDOOSA-N
-HMDB0000064	131.069476547	132.076752947	130.062200147	Creatine	C4H9N3O2	CVSVTCORWBXHQV-UHFFFAOYSA-N
-HMDB0000067	386.354866094	387.362142494	385.347589694	Cholesterol	C27H46O	HVYWMOMLDIMFJA-DPAQBDIFSA-N
-HMDB0000068	183.089543287	184.096819687	182.082266887	Epinephrine	C9H13NO3	UCTWMZQNUQWSLP-VIFPVBQESA-N
-HMDB0000070	129.078978601	130.086255001	128.071702201	"Pipecolic acid"	C6H11NO2	HXEACLLIILLPRG-UHFFFAOYSA-N
-HMDB0000072	174.016437924	175.023714324	173.009161524	"cis-Aconitic acid"	C6H6O6	GTZCVFVGUGFEME-IWQZZHSRSA-N
-HMDB0000073	153.078978601	154.086255001	152.071702201	Dopamine	C8H11NO2	VYFYYTLLBUKUHU-UHFFFAOYSA-N
-HMDB0000076	114.042927446	115.050203846	113.035651046	Dihydrouracil	C4H6N2O2	OIVLITBTBDPEFK-UHFFFAOYSA-N
-HMDB0000077	288.20893014	289.21620654	287.20165374	Dehydroepiandrosterone	C19H28O2	FMGSKLZLMKYGDP-USOAJAOKSA-N
-HMDB0000078	178.041212886	179.048489286	177.033936486	Cysteinylglycine	C5H10N2O3S	ZUKPVRWZDMRIEO-VKHMYHEASA-N
-HMDB0000079	128.05857751	129.06585391	127.05130111	Dihydrothymine	C5H8N2O2	NBAKTGXDIBVZOO-UHFFFAOYSA-N
-HMDB0000086	257.102823889	258.110100289	256.095547489	Glycerophosphocholine	C8H20NO6P	SUHOQUVVVLNYQR-QMMMGPOBSA-N
-HMDB0000087	45.057849229	46.065125629	44.050572829	Dimethylamine	C2H7N	ROSDSFDQCJNGOL-UHFFFAOYSA-N
-HMDB0000089	243.085520541	244.092796941	242.078244141	Cytidine	C9H13N3O5	UHDGCWIWMRVCDJ-XVFCMESISA-N
-HMDB0000094	192.02700261	193.03427901	191.01972621	"Citric acid"	C6H8O7	KRKNYBCHXYNGOX-UHFFFAOYSA-N
-HMDB0000097	104.107539075	105.114815475	103.100262675	Choline	C5H14NO	OEYIOHPDSNJKLS-UHFFFAOYSA-N
-HMDB0000099	222.067427636	223.074704036	221.060151236	L-Cystathionine	C7H14N2O4S	ILRYLPWNYFXEMH-WHFBIAKZSA-N
-HMDB0000107	182.07903818	183.08631458	181.07176178	Galactitol	C6H14O6	FBPFZTCFMRRESA-GUCUJZIJSA-N
-HMDB0000108	46.041864814	47.049141214	45.034588414	Ethanol	C2H6O	LFQSCWFLJHTTHZ-UHFFFAOYSA-N
-HMDB0000112	103.063328537	104.070604937	102.056052137	"gamma-Aminobutyric acid"	C4H9NO2	BTCSSZJGUNDROE-UHFFFAOYSA-N
-HMDB0000115	76.016043994	77.023320394	75.008767594	"Glycolic acid"	C2H4O3	AEMRFAOFKBGASW-UHFFFAOYSA-N
-HMDB0000118	182.057908808	183.065185208	181.050632408	"Homovanillic acid"	C9H10O4	QRMZSPFSDQBLIX-UHFFFAOYSA-N
-HMDB0000119	74.00039393	75.00767033	72.99311753	"Glyoxylic acid"	C2H2O3	HHLFWLYXYJOTON-UHFFFAOYSA-N
-HMDB0000121	441.139681375	442.146957775	440.132404975	"Folic acid"	C19H19N7O6	OVBPIULPVIDEAO-LBPRGKRZSA-N
-HMDB0000122	180.063388116	181.070664516	179.056111716	D-Glucose	C6H12O6	WQZGKKKJIJFFOK-GASJEMHNSA-N
-HMDB0000123	75.032028409	76.039304809	74.024752009	Glycine	C2H5NO2	DHMQDGOQFOQNFH-UHFFFAOYSA-N
-HMDB0000125	307.083805981	308.091082381	306.076529581	Glutathione	C10H17N3O6S	RWSXRVCMGQZWBV-WDSKDSINSA-N
-HMDB0000128	117.053826483	118.061102883	116.046550083	"Guanidoacetic acid"	C3H7N3O2	BPMFZUMJYQTVII-UHFFFAOYSA-N
-HMDB0000131	92.047344122	93.054620522	91.040067722	Glycerol	C3H8O3	PEDCQBHIVMGVHV-UHFFFAOYSA-N
-HMDB0000134	116.010958616	117.018235016	115.003682216	"Fumaric acid"	C4H4O4	VZCYOOQTPOCHFL-OWOJBTEDSA-N
-HMDB0000139	106.02660868	107.03388508	105.01933228	"Glyceric acid"	C3H6O4	RBNPOMFGQQGHHO-UWTATZPHSA-N
-HMDB0000142	46.005479308	47.012755708	44.998202908	"Formic acid"	CH2O2	BDAGIHXWWSANSR-UHFFFAOYSA-N
-HMDB0000143	180.063388116	181.070664516	179.056111716	D-Galactose	C6H12O6	WQZGKKKJIJFFOK-PHYPRBDBSA-N
-HMDB0000148	147.053157781	148.060434181	146.045881381	"L-Glutamic acid"	C5H9NO4	WHUUTDBJXJRKMK-VKHMYHEASA-N
-HMDB0000149	61.052763851	62.060040251	60.045487451	Ethanolamine	C2H7NO	HZAXFHJVJLSVMW-UHFFFAOYSA-N
-HMDB0000151	272.177630012	273.184906412	271.170353612	Estradiol	C18H24O2	VOXZDWNPVJITMN-ZBRFXRBCSA-N
-HMDB0000156	134.021523302	135.028799702	133.014246902	"L-Malic acid"	C4H6O5	BJEPYKJPYRNKOW-REOHCLBHSA-N
-HMDB0000157	136.03851077	137.04578717	135.03123437	Hypoxanthine	C5H4N4O	FDGQSTZJBFJUBT-UHFFFAOYSA-N
-HMDB0000158	181.073893223	182.081169623	180.066616823	L-Tyrosine	C9H11NO3	OUYCCCASQSFEME-QMMMGPOBSA-N
-HMDB0000159	165.078978601	166.086255001	164.071702201	L-Phenylalanine	C9H11NO2	COLNVLDHVKWLRT-QMMMGPOBSA-N
-HMDB0000161	89.047678473	90.054954873	88.040402073	L-Alanine	C3H7NO2	QNAYBMKLOCPYGJ-REOHCLBHSA-N
-HMDB0000162	115.063328537	116.070604937	114.056052137	L-Proline	C5H9NO2	ONIBWKKTOPOVIA-BYPYZUCNSA-N
-HMDB0000167	119.058243159	120.065519559	118.050966759	L-Threonine	C4H9NO3	AYFVYJQAPQTCCC-GBXIJSLDSA-N
-HMDB0000168	132.053492132	133.060768532	131.046215732	L-Asparagine	C4H8N2O3	DCXYFEDJOCDNAF-REOHCLBHSA-N
-HMDB0000169	180.063388116	181.070664516	179.056111716	D-Mannose	C6H12O6	WQZGKKKJIJFFOK-QTVWNMPRSA-N
-HMDB0000172	131.094628665	132.101905065	130.087352265	L-Isoleucine	C6H13NO2	AGPKZVBTJJNPAG-WHFBIAKZSA-N
-HMDB0000175	348.047099924	349.054376324	347.039823524	"Inosinic acid"	C10H13N4O8P	GRSZFWQUAKGDAV-KQYNXXCUSA-N
-HMDB0000177	155.069476547	156.076752947	154.062200147	L-Histidine	C6H9N3O2	HNDVDQJCIGZPNO-YFKPBYRVSA-N
-HMDB0000181	197.068807845	198.076084245	196.061531445	L-Dopa	C9H11NO4	WTDRDQBEARUVNC-LURJTMIESA-N
-HMDB0000182	146.105527702	147.112804102	145.098251302	L-Lysine	C6H14N2O2	KDXKERNSBIXSRK-YFKPBYRVSA-N
-HMDB0000187	105.042593095	106.049869495	104.035316695	L-Serine	C3H7NO3	MTCFGRXMJLQNBG-REOHCLBHSA-N
-HMDB0000190	90.031694058	91.038970458	89.024417658	"L-Lactic acid"	C3H6O3	JVTAAEKCZFNVCJ-REOHCLBHSA-N
-HMDB0000191	133.037507717	134.044784117	132.030231317	"L-Aspartic acid"	C4H7NO4	CKLJMWTZIZZHCS-REOHCLBHSA-N
-HMDB0000192	240.023848262	241.031124662	239.016571862	L-Cystine	C6H12N2O4S2	LEVWYRKDKASIDU-IMJSIDKUSA-N
-HMDB0000193	192.02700261	193.03427901	191.01972621	"Isocitric acid"	C6H8O7	ODBLHEXUDAPZAU-UHFFFAOYSA-N
-HMDB0000195	268.080769514	269.088045914	267.073493114	Inosine	C10H12N4O5	UGQMRVRMYYASKQ-KQYNXXCUSA-N
-HMDB0000197	175.063328537	176.070604937	174.056052137	"Indoleacetic acid"	C10H9NO2	SEOVTRFCIGRIMH-UHFFFAOYSA-N
-HMDB0000201	203.115758031	204.123034431	202.108481631	L-Acetylcarnitine	C9H17NO4	RDHQFKQIGNGIED-MRVPVSSYSA-N
-HMDB0000202	118.02660868	119.03388508	117.01933228	"Methylmalonic acid"	C4H6O4	ZIYVHBGGAOATLY-UHFFFAOYSA-N
-HMDB0000207	282.255880332	283.263156732	281.248603932	"Oleic acid"	C18H34O2	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
-HMDB0000208	146.021523302	147.028799702	145.014246902	"Oxoglutaric acid"	C5H6O5	KPGXRSRHYNQIFN-UHFFFAOYSA-N
-HMDB0000209	136.0524295	137.0597059	135.0451531	"Phenylacetic acid"	C8H8O2	WLJVXDMOQOGPHL-UHFFFAOYSA-N
-HMDB0000210	219.110672659	220.117949059	218.103396259	"Pantothenic acid"	C9H17NO5	GHOKWGTUZJEAQD-ZETCQYMHSA-N
-HMDB0000211	180.063388116	181.070664516	179.056111716	myo-Inositol	C6H12O6	CDAISMWEOUEBRE-GPIVLXJGSA-N
-HMDB0000214	132.089877638	133.097154038	131.082601238	Ornithine	C5H12N2O2	AHLPHDHHMVZTML-BYPYZUCNSA-N
-HMDB0000216	169.073893223	170.081169623	168.066616823	Norepinephrine	C8H11NO3	SFLSHLFXELFNJZ-QMMMGPOBSA-N
-HMDB0000220	256.240230268	257.247506668	255.232953868	"Palmitic acid"	C16H32O2	IPCSVZSSVZVIGE-UHFFFAOYSA-N
-HMDB0000223	132.005873238	133.013149638	130.998596838	"Oxalacetic acid"	C4H4O5	KHPXUQMNIQBQEV-UHFFFAOYSA-N
-HMDB0000224	141.019094261	142.026370661	140.011817861	O-Phosphoethanolamine	C2H8NO4P	SUHOOTKUPISOBE-UHFFFAOYSA-N
-HMDB0000230	309.105981211	310.113257611	308.098704811	"N-Acetylneuraminic acid"	C11H19NO9	SQVRNKJHWKZAKO-PFQGKNLYSA-N
-HMDB0000232	167.021857653	168.029134053	166.014581253	"Quinolinic acid"	C7H5NO4	GJAWHXHKYYXBSV-UHFFFAOYSA-N
-HMDB0000234	288.20893014	289.21620654	287.20165374	Testosterone	C19H28O2	MUMGGOZAMZWBJJ-DYKIIFRCSA-N
-HMDB0000235	265.112306876	266.119583276	264.105030476	Thiamine	C12H17N4OS	JZRWCGZRTZMZEH-UHFFFAOYSA-N
-HMDB0000237	74.036779436	75.044055836	73.029503036	"Propionic acid"	C3H6O2	XBDQKXXYIPTUBI-UHFFFAOYSA-N
-HMDB0000238	237.086189243	238.093465643	236.078912843	Sepiapterin	C9H11N5O3	VPVOXUSPXFPWBN-VKHMYHEASA-N
-HMDB0000239	169.073893223	170.081169623	168.066616823	Pyridoxine	C8H11NO3	LXNHXLLTXMVWPM-UHFFFAOYSA-N
-HMDB0000243	88.016043994	89.023320394	87.008767594	"Pyruvic acid"	C3H4O3	LCTONWCANYUPML-UHFFFAOYSA-N
-HMDB0000244	376.138284392	377.145560792	375.131007992	Riboflavin	C17H20N4O6	AUNGANRZJHBGPY-SCRDCRAPSA-N
-HMDB0000247	182.07903818	183.08631458	181.07176178	Sorbitol	C6H14O6	FBPFZTCFMRRESA-JGWLITMVSA-N
-HMDB0000251	125.014663785	126.021940185	124.007387385	Taurine	C2H7NO3S	XOAAWQZATWQOTB-UHFFFAOYSA-N
-HMDB0000253	316.240230268	317.247506668	315.232953868	Pregnenolone	C21H32O2	ORNBQBCIOKFOEO-QGVNFLHTSA-N
-HMDB0000254	118.02660868	119.03388508	117.01933228	"Succinic acid"	C4H6O4	KDYFGRWQOYBRFD-UHFFFAOYSA-N
-HMDB0000259	176.094963016	177.102239416	175.087686616	Serotonin	C10H12N2O	QZAYGJVTTNCVMB-UHFFFAOYSA-N
-HMDB0000262	126.042927446	127.050203846	125.035651046	Thymine	C5H6N2O2	RWQNBRDOKXIBIV-UHFFFAOYSA-N
-HMDB0000267	129.042593095	130.049869495	128.035316695	"Pyroglutamic acid"	C5H7NO3	ODHCTXKNWHHXJC-VKHMYHEASA-N
-HMDB0000271	89.047678473	90.054954873	88.040402073	Sarcosine	C3H7NO2	FSYKKLYZXJSNPZ-UHFFFAOYSA-N
-HMDB0000272	185.008923505	186.016199905	184.001647105	Phosphoserine	C3H8NO6P	BZQFBWGGLXLEPQ-REOHCLBHSA-N
-HMDB0000273	242.090271568	243.097547968	241.082995168	Thymidine	C10H14N2O5	IQFYYKKMVGJFEH-XLPZGREQSA-N
-HMDB0000283	150.05282343	151.06009983	149.04554703	D-Ribose	C5H10O5	HMFHBZSHGGEWLO-SOOFDHNKSA-N
-HMDB0000289	168.028340014	169.035616414	167.021063614	"Uric acid"	C5H4N4O3	LEHOTFFKMJEONL-UHFFFAOYSA-N
-HMDB0000292	152.033425392	153.040701792	151.026148992	Xanthine	C5H4N4O2	LRFVTYWOQMYALW-UHFFFAOYSA-N
-HMDB0000294	60.03236276	61.03963916	59.02508636	Urea	CH4N2O	XSQUKJJJFZCRTK-UHFFFAOYSA-N
-HMDB0000296	244.069536126	245.076812526	243.062259726	Uridine	C9H12N2O6	DRTQHJPVMGBUCF-XVFCMESISA-N
-HMDB0000300	112.027277382	113.034553782	111.020000982	Uracil	C4H4N2O2	ISAKRJDGNUQOIC-UHFFFAOYSA-N
-HMDB0000317	132.07864425	133.08592065	131.07136785	"2-Hydroxy-3-methylpentanoic acid"	C6H12O3	RILPIWOPNGRASR-RFZPGFLSSA-N
-HMDB0000318	170.057908808	171.065185208	169.050632408	3,4-Dihydroxyphenylglycol	C8H10O4	MTVWFVDWRVYDOR-UHFFFAOYSA-N
-HMDB0000336	104.047344122	105.054620522	103.040067722	"(R)-3-Hydroxyisobutyric acid"	C4H8O3	DBXBTMSZEOQQDU-GSVOUGTGSA-N
-HMDB0000337	120.042258744	121.049535144	119.034982344	"(S)-3,4-Dihydroxybutyric acid"	C4H8O4	DZAIOXUZHHTJKN-UHFFFAOYSA-N
-HMDB0000357	104.047344122	105.054620522	103.040067722	"3-Hydroxybutyric acid"	C4H8O3	WHBMMWSBFZVSSR-UHFFFAOYSA-N
-HMDB0000360	120.042258744	121.049535144	119.034982344	"2,4-Dihydroxybutanoic acid"	C4H8O4	UFYGCFHQAXXBCF-UHFFFAOYSA-N
-HMDB0000379	206.042652674	207.049929074	205.035376274	"2-Methylcitric acid"	C7H10O7	YNOXCRMFGMSKIJ-UHFFFAOYSA-N
-HMDB0000407	118.062994186	119.070270586	117.055717786	"2-Hydroxy-3-methylbutyric acid"	C5H10O3	NGEWQZIDQIYUNV-UHFFFAOYSA-N
-HMDB0000428	148.037173366	149.044449766	147.029896966	"3-Hydroxyglutaric acid"	C5H8O5	ZQHYXNSQOIDNTL-UHFFFAOYSA-N
-HMDB0000440	152.047344122	153.054620522	151.040067722	"3-Hydroxyphenylacetic acid"	C8H8O3	FVMDYYGIDFPZAX-UHFFFAOYSA-N
-HMDB0000448	146.057908808	147.065185208	145.050632408	"Adipic acid"	C6H10O4	WNLRTRBMVRJNCN-UHFFFAOYSA-N
-HMDB0000450	162.100442324	163.107718724	161.093165924	5-Hydroxylysine	C6H14N2O3	YSMODUONRAFBET-UHNVWZDZSA-N
-HMDB0000452	103.063328537	104.070604937	102.056052137	"L-alpha-Aminobutyric acid"	C4H9NO2	QWCKQJZIFLGMSD-VKHMYHEASA-N
-HMDB0000462	158.043990078	159.051266478	157.036713678	Allantoin	C4H6N4O3	POJWUDADGALRAB-UHFFFAOYSA-N
-HMDB0000464	39.962591155	40.969867555	38.955314755	Calcium	Ca	BHPQYMZQTOCNFJ-UHFFFAOYSA-N
-HMDB0000468	237.086189243	238.093465643	236.078912843	Biopterin	C9H11N5O3	LHQIJBMDNUYRAM-DZSWIPIPSA-N
-HMDB0000472	220.08479226	221.09206866	219.07751586	5-Hydroxy-L-tryptophan	C11H12N2O3	LDCYZAJDBXYCGN-VIFPVBQESA-N
-HMDB0000479	169.085126611	170.092403011	168.077850211	3-Methylhistidine	C7H11N3O2	JDHILDINMRGULE-LURJTMIESA-N
-HMDB0000482	144.115029756	145.122306156	143.107753356	"Caprylic acid"	C8H16O2	WWZKQHOCKIZLMA-UHFFFAOYSA-N
-HMDB0000491	130.062994186	131.070270586	129.055717786	"3-Methyl-2-oxovaleric acid"	C6H10O3	JVQYSWDUAOAHFM-UHFFFAOYSA-N
-HMDB0000492	34.968852707	35.976129107	33.961576307	"Chloride ion"	Cl	VEXZGXHMUGYJMC-UHFFFAOYSA-M
-HMDB0000500	138.031694053	139.038970453	137.024417653	"4-Hydroxybenzoic acid"	C7H6O3	FJKROLUGYXJWQN-UHFFFAOYSA-N
-HMDB0000501	400.334130652	401.341407052	399.326854252	7-Ketocholesterol	C27H44O2	YIKKMWSQVKJCOP-QJFKPLHKSA-N
-HMDB0000508	152.068473494	153.075749894	151.061197094	Ribitol	C5H12O5	HEBKCHPVOIAQTA-ZXFHETKHSA-N
-HMDB0000517	174.111675712	175.118952112	173.104399312	L-Arginine	C6H14N4O2	ODKSFYDXXFIFQN-BYPYZUCNSA-N
-HMDB0000522	144.042258744	145.049535144	143.034982344	"3-Methylglutaconic acid"	C6H8O4	WKRBKYFIJPGYQC-DUXPYHPUSA-N
-HMDB0000531	118.062994186	119.070270586	117.055717786	"3-Hydroxyvaleric acid"	C5H10O3	REKYPYSUBKSCAT-UHFFFAOYSA-N
-HMDB0000535	116.083729628	117.091006028	115.076453228	"Caproic acid"	C6H12O2	FUZZWVXGSFPDMH-UHFFFAOYSA-N
-HMDB0000538	506.995745159	508.003021559	505.988468759	"Adenosine triphosphate"	C10H16N5O13P3	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
-HMDB0000547	23.985041898	24.992318298	22.977765498	Magnesium	Mg	JLVVSXFLKOJNIY-UHFFFAOYSA-N
-HMDB0000557	131.094628665	132.101905065	130.087352265	L-Alloisoleucine	C6H13NO2	AGPKZVBTJJNPAG-UHNVWZDZSA-N
-HMDB0000562	113.058911861	114.066188261	112.051635461	Creatinine	C4H7N3O	DDRJAANPRJIHGJ-UHFFFAOYSA-N
-HMDB0000568	152.068473494	153.075749894	151.061197094	D-Arabitol	C5H12O5	HEBKCHPVOIAQTA-QWWZWVQMSA-N
-HMDB0000574	121.019749163	122.027025563	120.012472763	L-Cysteine	C3H7NO2S	XUJNEKJLAYXESH-REOHCLBHSA-N
-HMDB0000586	38.963706861	39.970983261	37.956430461	Potassium	K	NPYPAHLBTDXSSS-UHFFFAOYSA-N
-HMDB0000588	22.989769675	23.997046075	21.982493275	Sodium	Na	FKNQFGJONOIPTF-UHFFFAOYSA-N
-HMDB0000595	62.00039393	63.00767033	60.99311753	"Hydrogen carbonate"	CH2O3	BVKZGUZCCUSVTD-UHFFFAOYSA-N
-HMDB0000599	51.940511904	52.947788304	50.933235504	Chromium	Cr	BFGKITSFLPAWGI-UHFFFAOYSA-N
-HMDB0000606	148.037173366	149.044449766	147.029896966	"D-2-Hydroxyglutaric acid"	C5H8O5	HWXBTNAVRSUOJR-GSVOUGTGSA-N
-HMDB0000607	1355.575230332	1356.582506732	1354.567953932	Cyanocobalamin	C63H89CoN14O14P	SEKGMJVHSBBHRD-WZHZPDAFSA-M
-HMDB0000608	58.933200194	59.940476594	57.925923794	Cobalt	Co	XLJKHNWPARRRJB-UHFFFAOYSA-N
-HMDB0000613	136.037173366	137.044449766	135.029896966	"Erythronic acid"	C4H8O5	JPIJQSOTBSSVTP-PWNYCUMCSA-N
-HMDB0000622	132.042258744	133.049535144	131.034982344	"Ethylmalonic acid"	C5H8O4	UKFXDFUAPNAMPJ-UHFFFAOYSA-N
-HMDB0000638	200.177630012	201.184906412	199.170353612	"Dodecanoic acid"	C12H24O2	POULHZVOKOAJMA-UHFFFAOYSA-N
-HMDB0000641	146.069142196	147.076418596	145.061865796	L-Glutamine	C5H10N2O3	ZDXPYRJPNDTMRX-VKHMYHEASA-N
-HMDB0000646	150.05282343	151.06009983	149.04554703	L-Arabinose	C5H10O5	SRBFZHDQGSBBOR-HWQSCIPKSA-N
-HMDB0000657	62.929601079	63.936877479	61.922324679	Copper	Cu	JPVYNHNXODAKFH-UHFFFAOYSA-N
-HMDB0000660	180.063388116	181.070664516	179.056111716	D-Fructose	C6H12O6	RFSUNEUAIZKAJO-ARQDHWQXSA-N
-HMDB0000661	132.042258744	133.049535144	131.034982344	"Glutaric acid"	C5H8O4	JFCQEDHGNNZCLN-UHFFFAOYSA-N
-HMDB0000670	188.127325776	189.134602176	187.120049376	Homo-L-arginine	C7H16N4O2	QUOGESRFPZDMMT-YFKPBYRVSA-N
-HMDB0000673	280.240230268	281.247506668	279.232953868	"Linoleic acid"	C18H32O2	OYHQOLUKZRVURQ-HZJYTTRNSA-N
-HMDB0000675	253.80893684	254.81621324	252.80166044	Iodine	I2	PNDPGZBMCMUPRI-UHFFFAOYSA-N
-HMDB0000676	268.05514839	269.06242479	267.04787199	L-Homocystine	C8H16N2O4S2	ZTVZLYBCZNMWCF-ZBHICJROSA-N
-HMDB0000684	208.08479226	209.09206866	207.07751586	L-Kynurenine	C10H12N2O3	YGPSJZOEDVAXAB-QMMMGPOBSA-N
-HMDB0000687	131.094628665	132.101905065	130.087352265	L-Leucine	C6H13NO2	ROHFNLRQFUQHCH-YFKPBYRVSA-N
-HMDB0000691	104.010958616	105.018235016	103.003682216	"Malonic acid"	C3H4O4	OFOBLEOULBTSOW-UHFFFAOYSA-N
-HMDB0000692	55.934942133	56.942218533	54.927665733	Fe2+	Fe	CWYNVVGOOAEACU-UHFFFAOYSA-N
-HMDB0000694	148.037173366	149.044449766	147.029896966	"L-2-Hydroxyglutaric acid"	C5H8O5	HWXBTNAVRSUOJR-VKHMYHEASA-N
-HMDB0000695	130.062994186	131.070270586	129.055717786	Ketoleucine	C6H10O3	BKAJNAXTPSGJCU-UHFFFAOYSA-N
-HMDB0000696	149.051049291	150.058325691	148.043772891	L-Methionine	C5H11NO2S	FFEARJCKVFRZRR-BYPYZUCNSA-N
-HMDB0000700	90.031694058	91.038970458	89.024417658	"Hydroxypropionic acid"	C3H6O3	ALRHLSYJTWAHJZ-UHFFFAOYSA-N
-HMDB0000710	104.047344122	105.054620522	103.040067722	"4-Hydroxybutyric acid"	C4H8O3	SJZRECIVHVDYJC-UHFFFAOYSA-N
-HMDB0000714	179.058243159	180.065519559	178.050966759	"Hippuric acid"	C9H9NO3	QIAFMBKCNZACKA-UHFFFAOYSA-N
-HMDB0000715	189.042593095	190.049869495	188.035316695	"Kynurenic acid"	C10H7NO3	HCZHHEIFKROPDY-UHFFFAOYSA-N
-HMDB0000718	102.068079564	103.075355964	101.060803164	"Isovaleric acid"	C5H10O2	GWYFCOCPABKNJV-UHFFFAOYSA-N
-HMDB0000721	172.08479226	173.09206866	171.07751586	Glycylproline	C7H12N2O3	KZNQNBZMBZJQJO-UHFFFAOYSA-N
-HMDB0000725	131.058243159	132.065519559	130.050966759	4-Hydroxyproline	C5H9NO3	PMMYEEVYMWASQN-DMTCNVIQSA-N
-HMDB0000742	135.035399227	136.042675627	134.028122827	Homocysteine	C4H9NO2S	FFFHZYDWPBMWHY-UHFFFAOYSA-N
-HMDB0000744	134.021523302	135.028799702	133.014246902	"Malic acid"	C4H6O5	BJEPYKJPYRNKOW-UHFFFAOYSA-N
-HMDB0000745	240.122240398	241.129516798	239.114963998	Homocarnosine	C10H16N4O3	CCLQKVKJOGVQLU-QMMMGPOBSA-N
-HMDB0000746	132.07864425	133.08592065	131.07136785	"Hydroxyisocaproic acid"	C6H12O3	LVRFTAZAXQPQHI-YFKPBYRVSA-N
-HMDB0000751	150.05282343	151.06009983	149.04554703	L-Threo-2-pentulose	C5H10O5	ZAQJHHRNXZUBTE-WVZVXSGGSA-N
-HMDB0000754	118.062994186	119.070270586	117.055717786	"3-Hydroxyisovaleric acid"	C5H10O3	AXFYFNCPONWUHW-UHFFFAOYSA-N
-HMDB0000755	182.057908808	183.065185208	181.050632408	"Hydroxyphenyllactic acid"	C9H10O4	JVGVDSSUAVXRDY-UHFFFAOYSA-N
-HMDB0000763	191.058243159	192.065519559	190.050966759	"5-Hydroxyindoleacetic acid"	C10H9NO3	DUUGKQCEGZLZNO-UHFFFAOYSA-N
-HMDB0000765	182.07903818	183.08631458	181.07176178	Mannitol	C6H14O6	FBPFZTCFMRRESA-KVTDHHQDSA-N
-HMDB0000784	188.104859	189.1121354	187.0975826	"Azelaic acid"	C9H16O4	BDJRBEYXGGNYIS-UHFFFAOYSA-N
-HMDB0000787	241.117489371	242.124765771	240.110212971	Sapropterin	C9H15N5O3	FNKQXYHWGSIFBK-BYAPIUGTSA-N
-HMDB0000797	454.073708604	455.080985004	453.066432204	SAICAR	C13H19N4O12P	NAQGHJTUZRHGAC-ZZZDFHIKSA-N
-HMDB0000806	228.20893014	229.21620654	227.20165374	"Myristic acid"	C14H28O2	TUNFSRHWOTWDNC-UHFFFAOYSA-N
-HMDB0000812	175.048072403	176.055348803	174.040796003	"N-Acetyl-L-aspartic acid"	C6H9NO5	OTCCIMWXFLJLIA-BYPYZUCNSA-N
-HMDB0000819	183.089543287	184.096819687	182.082266887	Normetanephrine	C9H13NO3	YNYAYWLBAHXHLL-UHFFFAOYSA-N
-HMDB0000824	217.131408101	218.138684501	216.124131701	Propionylcarnitine	C10H19NO4	UFAHZIUFPNSHSL-UHFFFAOYSA-N
-HMDB0000827	284.271530396	285.278806796	283.264253996	"Stearic acid"	C18H36O2	QIQXTHQIDYTFRH-UHFFFAOYSA-N
-HMDB0000830	267.095416525	268.102692925	266.088140125	"Neuraminic acid"	C9H17NO8	CERZMXAJYMMUDR-YOQZMRDMSA-N
-HMDB0000845	253.081103865	254.088380265	252.073827465	Neopterin	C9H11N5O4	BMQYVXCPAOLZOK-UHFFFAOYSA-N
-HMDB0000863	60.057514878	61.064791278	59.050238478	"Isopropyl alcohol"	C3H8O	KFZMGEQAYNKOFK-UHFFFAOYSA-N
-HMDB0000870	111.079647303	112.086923703	110.072370903	Histamine	C5H9N3	NTYJJOPFIAHURM-UHFFFAOYSA-N
-HMDB0000883	117.078978601	118.086255001	116.071702201	L-Valine	C5H11NO2	KZSNJWFQEVHDMF-BYPYZUCNSA-N
-HMDB0000893	174.089208936	175.096485336	173.081932536	"Suberic acid"	C8H14O4	TYFQFVWCELRYAO-UHFFFAOYSA-N
-HMDB0000895	146.118103761	147.125380161	145.110827361	"Acetylcholine "	C7H16NO2	OIPILFWXSMYKGL-UHFFFAOYSA-N
-HMDB0000898	125.095297367	126.102573767	124.088020967	1-Methylhistamine	C6H11N3	FHQDWPCFSJMNCT-UHFFFAOYSA-N
-HMDB0000904	175.095691297	176.102967697	174.088414897	Citrulline	C6H13N3O3	RHGKLRLOHDJJDR-BYPYZUCNSA-N
-HMDB0000906	59.073499293	60.080775693	58.066222893	Trimethylamine	C3H9N	GETQZCLCWQTVFV-UHFFFAOYSA-N
-HMDB0000912	383.107712545	384.114988945	382.100436145	Succinyladenosine	C14H17N5O8	VKGZCEJTCKHMRL-VWJPMABRSA-N
-HMDB0000929	204.089877638	205.097154038	203.082601238	L-Tryptophan	C11H12N2O2	QIVBCDIJIAJPQS-VIFPVBQESA-N
-HMDB0000939	384.12158847	385.12886487	383.11431207	S-Adenosylhomocysteine	C14H20N6O5S	ZJUKTBDSGOFHSH-WFMPWKQPSA-N
-HMDB0000990	44.02621475	45.03349115	43.01893835	Acetaldehyde	C2H4O	IKHGUXGNUITLKF-UHFFFAOYSA-N
-HMDB0000996	153.009578407	154.016854807	152.002302007	3-Sulfinoalanine	C3H7NO4S	WVMUCBHSEHBMKA-REOHCLBHSA-N
-HMDB0001035	1045.534514801	1046.541791201	1044.527238401	"Angiotensin II"	C50H71N13O12	CZGUSIXMZVURDU-JZXHSEFVSA-N
-HMDB0001043	304.240230268	305.247506668	303.232953868	"Arachidonic acid"	C20H32O2	YZXBAPSDXZZRGB-DOFZRALJSA-N
-HMDB0001046	176.094963016	177.102239416	175.087686616	Cotinine	C10H12N2O	UIKROCXWUNQSPJ-UHFFFAOYSA-N
-HMDB0001067	304.090665498	305.097941898	303.083389098	"N-Acetylaspartylglutamic acid"	C11H16N2O8	OPVPGKGADVGKTG-UHFFFAOYSA-N
-HMDB0001085	336.230059512	337.237335912	335.222783112	"Leukotriene B4"	C20H32O4	VNYSSYRCGWBHLG-AMOLWHMGSA-N
-HMDB0001123	137.047678473	138.054954873	136.040402073	"2-Aminobenzoic acid"	C7H7NO2	RWZYAGGXGHYGMB-UHFFFAOYSA-N
-HMDB0001139	354.240624198	355.247900598	353.233347798	"Prostaglandin F2a"	C20H34O5	PXGPLTODNUVGFL-UAAPODJFSA-N
-HMDB0001185	399.145063566	400.152339966	398.137787166	S-Adenosylmethionine	C15H23N6O5S	MEFKEPWMEQBLKI-AIRLBKTGSA-O
-HMDB0001189	179.094628665	180.101905065	178.087352265	2(N)-Methyl-norsalsolinol	C10H13NO2	WETXYFNVBDLWIW-UHFFFAOYSA-N
-HMDB0001198	625.303300807	626.310577207	624.296024407	"Leukotriene C4"	C30H47N3O9S	GWNVDXQDILPJIG-NXOLIXFESA-N
-HMDB0001201	443.024329371	444.031605771	442.017052971	"Guanosine diphosphate"	C10H15N5O11P2	QGWNDRXFNXRZMB-UUOKFMHZSA-N
-HMDB0001220	352.224974134	353.232250534	351.217697734	"Prostaglandin E2"	C20H32O5	XEYBRNLFEZDVAW-ARSRFYASSA-N
-HMDB0001247	26.981538441	27.988814841	25.974262041	Aluminum	Al	XAGFODPZIPBFFR-UHFFFAOYSA-N
-HMDB0001256	202.215746852	203.223023252	201.208470452	Spermine	C10H26N4	PFNFFQXMRSDOHW-UHFFFAOYSA-N
-HMDB0001257	145.157897623	146.165174023	144.150621223	Spermidine	C7H19N3	ATHGHQPFGPMSJY-UHFFFAOYSA-N
-HMDB0001259	102.031694058	103.038970458	101.024417658	"Succinic acid semialdehyde"	C4H6O3	UIUJIQZEACWQSV-UHFFFAOYSA-N
-HMDB0001273	522.990659781	523.997936181	521.983383381	"Guanosine triphosphate"	C10H16N5O14P3	XKMLYUALXHKNFT-UUOKFMHZSA-N
-HMDB0001302	97.905407846	98.912684246	96.898131446	Molybdenum	Mo	MMVYPOCJESWGTC-UHFFFAOYSA-N
-HMDB0001310	89.047678473	90.054954873	88.040402073	D-Alanine	C3H7NO2	QNAYBMKLOCPYGJ-UWTATZPHSA-N
-HMDB0001311	90.031694058	91.038970458	89.024417658	"D-Lactic acid"	C3H6O3	JVTAAEKCZFNVCJ-UWTATZPHSA-N
-HMDB0001314	345.047434275	346.054710675	344.040157875	"Cyclic GMP"	C10H12N5O7P	ZOOGRGPOEVQQDX-UUOKFMHZSA-N
-HMDB0001315	30.973761512	31.981037912	29.966485112	Phosphorus	P	OAICVXFJPJFONN-UHFFFAOYSA-N
-HMDB0001325	188.152477894	189.159754294	187.145201494	N6,N6,N6-Trimethyl-L-lysine	C9H20N2O2	MXNRLFUSFKVQSK-QMMMGPOBSA-N
-HMDB0001327	84.911789341	85.919065741	83.904512941	Rubidium	Rb	NCCSSGKUIKYAJD-UHFFFAOYSA-N
-HMDB0001333	54.938049636	55.945326036	53.930773236	Manganese	Mn	WAEMQWOKJMHJLA-UHFFFAOYSA-N
-HMDB0001336	168.042258744	169.049535144	167.034982344	"3,4-Dihydroxybenzeneacetic acid"	C8H8O4	CFFZDZCDUFSOFZ-UHFFFAOYSA-N
-HMDB0001341	427.029414749	428.036691149	426.022138349	ADP	C10H15N5O10P2	XTWYTFMLZFPYCI-KQYNXXCUSA-N
-HMDB0001348	731.606699942	732.613976342	730.599423542	SM(d18:1/18:0)	C41H84N2O6P	LKQLRGMMMAHREN-YJFXYUILSA-O
-HMDB0001349	79.916521828	80.923798228	78.909245428	Selenium	Se	MFSBVGSNNPNWMD-UHFFFAOYSA-N
-HMDB0001355	291.033029765	292.040306165	290.025753365	Parathion	C10H14NO5PS	LCCNCVORNKJIRZ-UHFFFAOYSA-N
-HMDB0001372	425.044967696	426.052244096	424.037691296	"Thiamine pyrophosphate"	C12H19N4O7P2S	AYEKOFBPNLCAJY-UHFFFAOYSA-O
-HMDB0001389	232.121177766	233.128454166	231.113901366	Melatonin	C13H16N2O2	DRLFMBDRBRZALE-UHFFFAOYSA-N
-HMDB0001396	459.186631567	460.193907967	458.179355167	"5-Methyltetrahydrofolic acid"	C20H25N7O6	ZNOVTXRBGFNYRX-ZGTCLIOFSA-N
-HMDB0001403	352.224974134	353.232250534	351.217697734	"Prostaglandin D2"	C20H32O5	BHMBVRSPMRCCGG-OUTUXVNYSA-N
-HMDB0001414	88.100048394	89.107324794	87.092771994	Putrescine	C4H12N2	KIDHWZJUCRJVML-UHFFFAOYSA-N
-HMDB0001419	402.349780716	403.357057116	401.342504316	24-Hydroxycholesterol	C27H46O2	IOWMKBFJCNLRTC-XWXSNNQWSA-N
-HMDB0001431	168.089877638	169.097154038	167.082601238	Pyridoxamine	C8H12N2O2	NHZMQXZHNVQTQA-UHFFFAOYSA-N
-HMDB0001432	130.121846468	131.129122868	129.114570068	Agmatine	C5H14N4	QYPPJABKJHAVHS-UHFFFAOYSA-N
-HMDB0001434	211.084457909	212.091734309	210.077181509	3-Methoxytyrosine	C10H13NO4	PFDUUKDQEHURQC-UHFFFAOYSA-N
-HMDB0001449	318.255880332	319.263156732	317.248603932	Allopregnanolone	C21H34O2	AURFZBICLPNKBZ-SYBPFIFISA-N
-HMDB0001452	352.224974134	353.232250534	351.217697734	"Thromboxane A2"	C20H32O5	DSNBHJFQCNUKMA-SCKDECHMSA-N
-HMDB0001453	57.975144695	58.982421095	56.967868295	Thiocyanate	CNS	ZMZDMBWJUHKJPS-UHFFFAOYSA-M
-HMDB0001475	89.904703679	90.911980079	88.897427279	Zirconium	Zr	GBNDTYKAOXLLID-UHFFFAOYSA-N
-HMDB0001478	71.949056008	72.956332408	70.941779608	Gallium	GaH3	PHMDYZQXPPOZDG-UHFFFAOYSA-N
-HMDB0001488	123.032028409	124.039304809	122.024752009	"Nicotinic acid"	C6H5NO2	PVNIIMVLHYAWGP-UHFFFAOYSA-N
-HMDB0001490	184.073558872	185.080835272	183.066282472	Vanylglycol	C9H12O4	FBWPWWWZWKPJFL-UHFFFAOYSA-N
-HMDB0001491	247.024573569	248.031849969	246.017297169	"Pyridoxal 5'-phosphate"	C8H10NO6P	NGVDGCNFYWLIFO-UHFFFAOYSA-N
-HMDB0001496	402.349780716	403.357057116	401.342504316	7a-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-AWBHSAGMSA-N
-HMDB0001509	352.224974134	353.232250534	351.217697734	"20-Hydroxy-leukotriene B4"	C20H32O5	PTJFJXLGRSTECQ-PSPARDEHSA-N
-HMDB0001522	73.063997239	74.071273639	72.056720839	Methylguanidine	C2H7N3	CHJJGSNFBQVOTG-UHFFFAOYSA-N
-HMDB0001539	202.14297584	203.15025224	201.13569944	"Asymmetric dimethylarginine"	C8H18N4O2	YDGMGEXADBMOMJ-LURJTMIESA-N
-HMDB0001545	167.058243159	168.065519559	166.050966759	Pyridoxal	C8H9NO3	RADKZDMFGJYCBB-UHFFFAOYSA-N
-HMDB0001565	184.073869485	185.081145885	183.066593085	Phosphorylcholine	C5H15NO4P	YHHSONZFOIEMCP-UHFFFAOYSA-O
-HMDB0001644	150.05282343	151.06009983	149.04554703	D-Xylulose	C5H10O5	ZAQJHHRNXZUBTE-WUJLRWPWSA-N
-HMDB0001659	58.041864814	59.049141214	57.034588414	Acetone	C3H6O	CSCPPACGZOOCGX-UHFFFAOYSA-N
-HMDB0001830	314.224580204	315.231856604	313.217303804	Progesterone	C21H30O2	RJKFOVLPORLFTN-LEKSSAKUSA-N
-HMDB0001842	59.048347175	60.055623575	58.041070775	Guanidine	CH5N3	ZRALSGWEFCBTJO-UHFFFAOYSA-N
-HMDB0001847	194.080375584	195.087651984	193.073099184	Caffeine	C8H10N4O2	RYYVLZVUVIJVGH-UHFFFAOYSA-N
-HMDB0001851	152.068473494	153.075749894	151.061197094	L-Arabitol	C5H12O5	HEBKCHPVOIAQTA-IMJSIDKUSA-N
-HMDB0001855	177.078978601	178.086255001	176.071702201	5-Hydroxytryptophol	C10H11NO2	KQROHCSYOGBQGJ-UHFFFAOYSA-N
-HMDB0001859	151.063328537	152.070604937	150.056052137	Acetaminophen	C8H9NO2	RZVAJINKPMORJF-UHFFFAOYSA-N
-HMDB0001860	180.06472552	181.07200192	179.05744912	Paraxanthine	C7H8N4O2	QUNWUDVFRNGTCO-UHFFFAOYSA-N
-HMDB0001873	88.0524295	89.0597059	87.0451531	"Isobutyric acid"	C4H8O2	KQNPFQTWMSNSAP-UHFFFAOYSA-N
-HMDB0001875	32.02621475	33.03349115	31.01893835	Methanol	CH4O	OKKJLVBELUTLKV-UHFFFAOYSA-N
-HMDB0001881	76.0524295	77.0597059	75.0451531	"Propylene glycol"	C3H8O2	DNIAPMSPPWPWGF-UHFFFAOYSA-N
-HMDB0001889	180.06472552	181.07200192	179.05744912	Theophylline	C7H8N4O2	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
-HMDB0001893	430.381080844	431.388357244	429.373804444	alpha-Tocopherol	C29H50O2	GVJHHUAWPYXKBD-IEOSBIPESA-N
-HMDB0001896	191.094628665	192.101905065	190.087352265	5-Methoxytryptophol	C11H13NO2	QLWKTGDEPLRFAT-UHFFFAOYSA-N
-HMDB0001897	1346.728146002	1347.735422402	1345.720869602	"Substance P"	C63H98N18O13S	ADNPLDHMAVUMIW-SGTHPBLKSA-N
-HMDB0001904	226.05897144	227.06624784	225.05169504	3-Nitrotyrosine	C9H10N2O5	FBTSQILOGYXGMD-LURJTMIESA-N
-HMDB0001920	271.193614427	272.200890827	270.186338027	Dextromethorphan	C18H25NO	MKXZASYAUGDDCJ-CGTJXYLNSA-N
-HMDB0001925	206.13067982	207.13795622	205.12340342	Ibuprofen	C13H18O2	HEFNNWSXXWATRW-UHFFFAOYSA-N
-HMDB0001929	361.143784348	362.151060748	360.136507948	Levofloxacin	C18H20FN3O4	GSDSWSVVBLHKDQ-JTQLQIEISA-N
-HMDB0001959	231.158291553	232.165567953	230.151015153	Gamma-Aminobutyryl-lysine	C10H21N3O3	OCBQYJFUZHJRIU-UHFFFAOYSA-N
-HMDB0001960	123.933496699	124.940773099	122.926220299	Tin	H4Sn	PXQLTWWGPFDWNT-UHFFFAOYSA-N
-HMDB0001966	47.947947053	48.955223453	46.940670653	Titanium	Ti	LCKIEQZJEYYRIY-UHFFFAOYSA-N
-HMDB0001980	1055.431705989	1056.438982389	1054.424429589	Vasopressin	C46H65N13O12S2	BJFIDCADFRDPIO-ZCCHBGLBSA-N
-HMDB0001989	183.950932553	184.958208953	182.943656153	Tungsten	W	YFGRPIXHCIXTLM-UHFFFAOYSA-N
-HMDB0002013	231.14705816	232.15433456	230.13978176	Butyrylcarnitine	C11H21NO4	QWYFHHGCZUCMBN-SECBINFHSA-N
-HMDB0002017	121.089149357	122.096425757	120.081872957	1-Phenylethylamine	C8H11N	RQEUFEKYXDPUSK-UHFFFAOYSA-N
-HMDB0002024	126.042927446	127.050203846	125.035651046	"Imidazoleacetic acid"	C5H6N2O2	PRJKNHOMHKJCEJ-UHFFFAOYSA-N
-HMDB0002027	384.33921603	385.34649243	383.33193963	8-Dehydrocholesterol	C27H44O	VUKORTMHZDZZFR-BXAZICILSA-N
-HMDB0002031	146.069142196	147.076418596	145.061865796	"Ureidoisobutyric acid"	C5H10N2O3	PHENTZNALBMCQD-UHFFFAOYSA-N
-HMDB0002032	167.044324429	168.051600829	166.037048029	8-Hydroxyguanine	C5H5N5O2	CLGFIVUFZRGQRP-UHFFFAOYSA-N
-HMDB0002038	160.121177766	161.128454166	159.113901366	N(6)-Methyllysine	C7H16N2O2	PQNASZJZHFPQLE-LURJTMIESA-N
-HMDB0002044	299.086583173	300.093859573	298.079306773	8-Hydroxyguanosine	C10H13N5O6	FPGSEBKFEJEOSA-UMMCILCDSA-N
-HMDB0002061				"Hyaluronic acid"	(C14H21NO11)nH2O	LJKKEBYAXYCTNF-GIXQJHCPSA-N
-HMDB0002100	299.282429433	300.289705833	298.275153033	Palmitoylethanolamide	C18H37NO2	HXYVTAGFYLMHSO-UHFFFAOYSA-N
-HMDB0002103	402.349780716	403.357057116	401.342504316	27-Hydroxycholesterol	C27H46O2	FYHRJWMENCALJY-YSQMORBQSA-N
-HMDB0002111	18.010564686	19.017841086	17.003288286	Water	H2O	XLYOFNOQVPJJNP-UHFFFAOYSA-N
-HMDB0002151	78.013935504	79.021211904	77.006659104	"Dimethyl sulfoxide"	C2H6OS	IAZDPXIOMUYVGZ-UHFFFAOYSA-N
-HMDB0002174	1328.563777	1329.5710534	1327.5565006	Cobalamin	C62H88CoN13O14P	NSLAUEAQDBERRV-DSRCUDDDSA-L
-HMDB0002175	27.976926533	28.984202933	26.969650133	Silicon	Si	RWMKKWXZFRMVPB-UHFFFAOYSA-N
-HMDB0002179	62.995642896	64.002919296	61.988366496	Peroxynitrite	HNO3	CMFNMSMUKZHDEY-UHFFFAOYSA-N
-HMDB0002183	328.240230268	329.247506668	327.232953868	"Docosahexaenoic acid"	C22H32O2	MBMBGCFOFBJSGT-KUBAVDMBSA-N
-HMDB0002200	439.239244469	440.246520869	438.231968069	"Leukotriene E4"	C23H37NO5S	OTZRAYGBFWZKMX-FRFVZSDQSA-N
-HMDB0002243	123.032028409	124.039304809	122.024752009	"Picolinic acid"	C6H5NO2	SIOXPEMLGUPBBT-UHFFFAOYSA-N
-HMDB0002265	338.245709576	339.252985976	337.238433176	14,15-DiHETrE	C20H34O4	SYAWGTIVOGUZMM-ILYOTBPNSA-N
-HMDB0002274	1343.587806391	1344.595082791	1342.580529991	Methylcobalamin	C63H91CoN13O14P	JEWJRMKHSMTXPP-WZHZPDAFSA-L
-HMDB0002283	320.23514489	321.24242129	319.22786849	14R,15S-EpETrE	C20H32O3	JBSCUHKPLGKXKH-LLZJRKGESA-N
-HMDB0002290	74.921596417	75.928872817	73.914320017	Arsenic	As	LULLIKNODDLMDQ-UHFFFAOYSA-N
-HMDB0002303	62.019020882	63.026297282	61.011744482	Dimethylsulfide	C2H6S	QMMFVYPAHWMCMS-UHFFFAOYSA-N
-HMDB0002311	338.245709576	339.252985976	337.238433176	8,9-DiHETrE	C20H34O4	DCJBINATHQHPKO-TYAUOURKSA-N
-HMDB0002314	338.245709576	339.252985976	337.238433176	11,12-DiHETrE	C20H34O4	LRPPQRCHCPFBPE-KROJNAHFSA-N
-HMDB0002386	11.009305466	12.016581866	10.002029066	Boron	B	FRWDHMWMHYXNLW-UHFFFAOYSA-N
-HMDB0002387	9.012182135	10.019458535	8.004905735	Beryllium	Be	PWOSZCQLSAMRQW-UHFFFAOYSA-N
-HMDB0002457	57.935347922	58.942624322	56.928071522	Nickel	Ni	VEQPNABPJHWNSG-UHFFFAOYSA-N
-HMDB0002500	78.918337647	79.925614047	77.911061247	Bromide	Br	CPELXLSAUQHCOX-UHFFFAOYSA-M
-HMDB0002503	50.943963675	51.951240075	49.936687275	Vanadium	V	KOKKJWHERHSKEB-UHFFFAOYSA-N
-HMDB0002659	106.90509302	107.91236942	105.89781662	Silver	Ag	FOIXSVOLVBLSDH-UHFFFAOYSA-N
-HMDB0002666	344.070812254	345.078088654	343.063535854	"Thiamine monophosphate"	C12H17N4O4PS	HZSAJDVWZRBGIF-UHFFFAOYSA-N
-HMDB0002712	164.068473494	165.075749894	163.061197094	1,5-Anhydrosorbitol	C6H12O5	MPCAJMNYNOGXPB-SLPGGIOYSA-N
-HMDB0002786	47.000728281	48.008004681	45.993451881	Nitrite	HNO2	IOVCWXUNBOPUCH-UHFFFAOYSA-N
-HMDB0002820	140.05857751	141.06585391	139.05130111	"Methylimidazoleacetic acid"	C6H8N2O2	ZHCKPJGJQOPTLB-UHFFFAOYSA-N
-HMDB0002825	180.06472552	181.07200192	179.05744912	Theobromine	C7H8N4O2	YAPQBXQYLJRXSA-UHFFFAOYSA-N
-HMDB0002865	1006.436457016	1007.443733416	1005.429180616	Oxytocin	C43H66N12O12S2	XNOPRXBHLZRZKH-MQYCRUOZSA-N
-HMDB0002878	61.987817871	62.995094271	60.980541471	Nitrate	NO3	NHNBFGGVMKEFGY-UHFFFAOYSA-N
-HMDB0002886	370.23553882	371.24281522	369.22826242	"6-Keto-prostaglandin F1a"	C20H34O6	KFGOFTHODYBSGM-ZUNNJUQCSA-N
-HMDB0002917	152.068473494	153.075749894	151.061197094	D-Xylitol	C5H12O5	HEBKCHPVOIAQTA-NGQZWQHPSA-N
-HMDB0002961	290.224580204	291.231856604	289.217303804	Dihydrotestosterone	C19H30O2	NVKAWKQGWWIWPM-ABEVXSGRSA-N
-HMDB0002994	122.057908808	123.065185208	121.050632408	Erythritol	C4H10O4	UNXHWFMMPAWVPI-ZXZARUISSA-N
-HMDB0003080	496.26070819	497.26798459	495.25343179	"Leukotriene D4"	C25H40N2O6S	YEESKJGWJFYOOK-IJHYULJSSA-N
-HMDB0003157	175.059305791	176.066582191	174.052029391	"Guanidinosuccinic acid"	C5H9N3O4	VVHOUVWJCQOYGG-REOHCLBHSA-N
-HMDB0003208	296.307915902	297.315192302	295.300639502	Thromboxane	C20H40O	RZWIIPASKMUIAC-VQTJNVASSA-N
-HMDB0003229	254.224580204	255.231856604	253.217303804	"Palmitoleic acid"	C16H30O2	SECPZKHBENQXJG-FPLPWBNLSA-N
-HMDB0003252	370.23553882	371.24281522	369.22826242	"Thromboxane B2"	C20H34O6	XNRNNGPBEPRNAR-JQBLCGNGSA-N
-HMDB0003332	264.030373428	265.037649828	263.023097028	"3-Methoxy-4-Hydroxyphenylglycol sulfate"	C9H12O7S	SBKADJXSGGTEPN-UHFFFAOYSA-N
-HMDB0003337	612.151961898	613.159238298	611.144685498	"Oxidized glutathione"	C20H32N6O12S2	YPZRWBKMTBYPTK-UHFFFAOYSA-N
-HMDB0003366	58.041864814	59.049141214	57.034588414	Propanal	C3H6O	NBBJYMSMWIIQGU-UHFFFAOYSA-N
-HMDB0003378	29.997988627	31.005265027	28.990712227	"Nitric oxide"	NO	MWUXSHHQAYIFBG-UHFFFAOYSA-N
-HMDB0003379	257.909555916	258.916832316	256.902279516	Triphosphate	H5O10P3	UNXRWKVEANCORM-UHFFFAOYSA-N
-HMDB0003406	105.042593095	106.049869495	104.035316695	D-Serine	C3H7NO3	MTCFGRXMJLQNBG-UWTATZPHSA-N
-HMDB0003464	145.085126611	146.092403011	144.077850211	"4-Guanidinobutanoic acid"	C5H11N3O2	TUHVEAJXIMEOSA-UHFFFAOYSA-N
-HMDB0003625	201.970625604	202.977902004	200.963349204	Mercury	Hg	BQPIGGFYSBELGY-UHFFFAOYSA-N
-HMDB0003626	193.110278729	194.117555129	192.103002329	(R)-N-Methylsalsolinol	C11H15NO2	RKMGOUZXGHZLBJ-SSDOTTSWSA-N
-HMDB0003638	113.903358121	114.910634521	112.896081721	Cadmium	Cd	WLZRMCYVCSSEQC-UHFFFAOYSA-N
-HMDB0003642	87.905614339	88.912890739	86.898337939	Strontium	Sr	PWYYWQHXAPXYMF-UHFFFAOYSA-N
-HMDB0003671	114.10446507	115.11174147	113.09718867	2-Heptanone	C7H14O	CATSNJVOTSVZJV-UHFFFAOYSA-N
-HMDB0003869	275.148120797	276.155397197	274.140844397	Epsilon-(gamma-Glutamyl)-lysine	C11H21N3O5	JPKNLFVGUZRHOB-YUMQZZPRSA-N
-HMDB0003876	320.23514489	321.24242129	319.22786849	15(S)-HETE	C20H32O3	JSFATNQSLKRBCI-VAEKSGALSA-N
-HMDB0003892	193.110278729	194.117555129	192.103002329	(S)-N-Methylsalsolinol	C11H15NO2	RKMGOUZXGHZLBJ-ZETCQYMHSA-N
-HMDB0003933	378.20155335	379.20882975	377.19427695	Pentosidine	C17H26N6O4	AYEKKSTZQYEZPU-RYUDHWBXSA-N
-HMDB0004063	197.105193351	198.112469751	196.097916951	Metanephrine	C10H15NO3	JWJCTZKFYGDABJ-UHFFFAOYSA-N
-HMDB0004080	347.282429433	348.289705833	346.275153033	Anandamide	C22H37NO2	LGEQQWMQCRIYKG-DOFZRALJSA-N
-HMDB0004085	298.28718046	299.29445686	297.27990406	"Tuberculostearic acid"	C19H38O2	BEOUGZFCUMNGOU-UHFFFAOYSA-N
-HMDB0004087	223.136099549	224.143375949	222.128823149	1-Benzyl-1,2,3,4-tetrahydroisoquinoline	C16H17N	YRYCIFUZSUMAAY-UHFFFAOYSA-N
-HMDB0004118	120.903818044	121.911094444	119.896541644	Antimony	Sb	FAWGZAFXDJGWBB-UHFFFAOYSA-N
-HMDB0004136	122.057908808	123.065185208	121.050632408	D-Threitol	C4H10O4	UNXHWFMMPAWVPI-QWWZWVQMSA-N
-HMDB0004138	196.966551609	197.973828009	195.959275209	Gold	Au	ZBKIUFWVEIBQRT-UHFFFAOYSA-N
-HMDB0004142	137.905241273	138.912517673	136.897964873	Barium	Ba	XDFCIPNJCBUZJN-UHFFFAOYSA-N
-HMDB0004143	180.947996346	181.955272746	179.940719946	Tantalum	Ta	WTKKCYNZRWIVKL-UHFFFAOYSA-N
-HMDB0004207	275.148120797	276.155397197	274.140844397	Glutamyllysine	C11H21N3O5	BBBXWRGITSUJPB-YUMQZZPRSA-N
-HMDB0004225	173.080041233	174.087317633	172.072764833	2-Oxoarginine	C6H11N3O3	ARBHXJXXVVHMET-UHFFFAOYSA-N
-HMDB0004236	334.214409448	335.221685848	333.207133048	"Prostaglandin B2"	C20H30O4	PRFXRIUZNKLRHM-RYPCXPIFSA-N
-HMDB0004259	264.11100701	265.11828341	263.10373061	Acetyl-N-formyl-5-methoxykynurenamine	C13H16N2O4	JYWNYMJKURVPFH-UHFFFAOYSA-N
-HMDB0004264	320.23514489	321.24242129	319.22786849	"14,15-Epoxy-5,8,11-eicosatrienoic acid"	C20H32O3	JBSCUHKPLGKXKH-ILYOTBPNSA-N
-HMDB0004362	156.115029756	157.122306156	155.107753356	4-Hydroxynonenal	C9H16O2	JVJFIQYAHPMBBX-FNORWQNLSA-N
-HMDB0004620	216.122240398	217.129516798	215.114963998	N-a-Acetyl-L-arginine	C8H16N4O3	SNEIUMQYRCDYCH-LURJTMIESA-N
-HMDB0004628	207.97663585	208.98391225	206.96935945	Lead	Pb	RVPVRDXYQKGNMQ-UHFFFAOYSA-N
-HMDB0004645	336.073969576	337.081245976	335.066693176	S-Nitrosoglutathione	C10H16N4O7S	HYHSBSXUHZOYLX-WDSKDSINSA-N
-HMDB0004659	280.31300128	281.32027768	279.30572488	8-Isoprostane	C20H40	UKVVPDHLUHAJNZ-UXHICEINSA-N
-HMDB0004666	378.277009704	379.284286104	377.269733304	2-Arachidonylglycerol	C23H38O4	RCRCTBLIHCHWDZ-DOFZRALJSA-N
-HMDB0004667	296.23514489	297.24242129	295.22786849	"13S-hydroxyoctadecadienoic acid"	C18H32O3	HNICUWMFWZBIFP-IRQZEAMPSA-N
-HMDB0004669	294.219494826	295.226771226	293.212218426	9-OxoODE	C18H30O3	LUZSWWYKKLTDHU-ZJHFMPGASA-N
-HMDB0004670	296.23514489	297.24242129	295.22786849	"Alpha-dimorphecolic acid"	C18H32O3	NPDSHTNEKLQQIJ-UINYOVNOSA-N
-HMDB0004679	320.23514489	321.24242129	319.22786849	8-HETE	C20H32O3	NLUNAYAEIJYXRB-VYOQERLCSA-N
-HMDB0004682	320.23514489	321.24242129	319.22786849	11(R)-HETE	C20H32O3	GCZRCCHPLVMMJE-RSPKXIRXSA-N
-HMDB0004701	296.23514489	297.24242129	295.22786849	"9,10-Epoxyoctadecenoic acid"	C18H32O3	FBUKMFOXMZRGRB-YFHOEESVSA-N
-HMDB0004702	296.23514489	297.24242129	295.22786849	12,13-EpOME	C18H32O3	CCPPLLJZDQAOHD-FLIBITNWSA-N
-HMDB0004704	314.245709576	315.252985976	313.238433176	9,10-DHOME	C18H34O4	XEBKSQSGNGRGDW-YFHOEESVSA-N
-HMDB0004705	314.245709576	315.252985976	313.238433176	12,13-DHOME	C18H34O4	CQSLTKIXAJTQGA-FLIBITNWSA-N
-HMDB0004710	330.240624198	331.247900598	329.233347798	9,10,13-TriHOME	C18H34O5	NTVFQBIHLSPEGQ-SYMVGPSASA-N
-HMDB0004983	94.008850126	95.016126526	93.001573726	"Dimethyl sulfone"	C2H6O2S	HHVIBTZHLRERCL-UHFFFAOYSA-N
-HMDB0004988	140.05857751	141.06585391	139.05130111	"Pi-Methylimidazoleacetic acid"	C6H8N2O2	UJCGYTCAMOHYCG-UHFFFAOYSA-N
-HMDB0005021	383.166747749	384.174024149	382.159471349	Quetiapine	C21H25N3O2S	URKOMYMAXPYINW-UHFFFAOYSA-N
-HMDB0005199	179.094628665	180.101905065	178.087352265	(R)-Salsolinol	C10H13NO2	IBRKLUSXDYATLG-UHFFFAOYSA-N
-HMDB0005768	337.175004249	338.182280649	336.167727849	Kyotorphin	C15H23N5O4	JXNRXNCCROJZFB-RYUDHWBXSA-N
-HMDB0005949	7.016004049	8.023280449	6.008727649	Lithium	Li	HBBGRARXTFLTSG-UHFFFAOYSA-N
-HMDB0005994	100.088815006	101.096091406	99.081538606	Hexanal	C6H12O	JARKCYVAAOWBJS-UHFFFAOYSA-N
-HMDB0005998	320.23514489	321.24242129	319.22786849	"20-Hydroxyeicosatetraenoic acid"	C20H32O3	NNDIXBJHNLFJJP-DTLRTWKJSA-N
-HMDB0006059	366.204238692	367.211515092	365.196962292	"20-Carboxy-leukotriene B4"	C20H30O6	SXWGPVJGNOLNHT-VFLUTPEKSA-N
-HMDB0006088	180.063388116	181.070664516	179.056111716	scyllo-Inositol	C6H12O6	CDAISMWEOUEBRE-CDRYSYESSA-N
-HMDB0006111	320.23514489	321.24242129	319.22786849	12-HETE	C20H32O3	ZNHVWPKMFKADKW-FYMOKONMSA-N
-HMDB0006112	72.021129372	73.028405772	71.013852972	Malondialdehyde	C3H4O2	WSMYVTOQOOLQHP-UHFFFAOYSA-N
-HMDB0006119	402.349780716	403.357057116	401.342504316	7b-Hydroxycholesterol	C27H46O2	OYXZMSRRJOYLLO-KGZHIOMZSA-N
-HMDB0006478	86.073164942	87.080441342	85.065888542	Iso-Valeraldehyde	C5H10O	YGHRJJRRZDOVPD-UHFFFAOYSA-N
-HMDB0006483	133.037507717	134.044784117	132.030231317	"D-Aspartic acid"	C4H7NO4	CKLJMWTZIZZHCS-UWTATZPHSA-N
-HMDB0006695	228.11100701	229.11828341	227.10373061	Prolylhydroxyproline	C10H16N2O4	ONPXCLZMBSJLSP-CSMHCCOUSA-N
-HMDB0006730	609.239454997	610.246731397	608.232178597	QYNAD	C25H35N7O11	WKBAPRRMZYHPNB-BXBUPLCLSA-N
-HMDB0010169	703.575399814	704.582676214	702.568123414	SM(d18:1/16:0)	C39H80N2O6P	RWKUXQNLWDTSLO-GWQJGLRPSA-O
-HMDB0010210	318.219494826	319.226771226	317.212218426	15-KETE	C20H30O3	YGJTUEISKATQSM-USWFWKISSA-N
-HMDB0010222	320.23514489	321.24242129	319.22786849	9-HETE	C20H32O3	KATOYYZUTNAWSA-DLJQHUEDSA-N
-HMDB0010223	296.23514489	297.24242129	295.22786849	9-HODE	C18H32O3	NPDSHTNEKLQQIJ-SIGMCMEVSA-N
-HMDB0010384	523.363789599	524.371065999	522.356513199	LysoPC(18:0)	C26H54NO7P	IHNKQIMGVNPMTC-RUZDIDTESA-N
-HMDB0010395	543.332489471	544.339765871	542.325213071	LysoPC(20:4(5Z,8Z,11Z,14Z))	C28H50NO7P	LAXQYRRMGGEGOH-JXRLJXCWSA-N
-HMDB0010396	543.332489471	544.339765871	542.325213071	LysoPC(20:4(8Z,11Z,14Z,17Z))	C28H50NO7P	GOMVPVRDBLLHQC-VEJNOCSESA-N
-HMDB0010409	320.23514489	321.24242129	319.22786849	11,12-EpETrE	C20H32O3	DXOYQVHGIODESM-IQCOFVSKSA-N
-HMDB0011134	320.23514489	321.24242129	319.22786849	5-HETE	C20H32O3	KGIJOOYOSFUGPC-JGKLHWIESA-N
-HMDB0011620	125.929815379	126.937091779	124.922538979	Arsenite	AsH3O3	GCPXMJHSNVMWNM-UHFFFAOYSA-N
-HMDB0011697	815.700600326	816.707876726	814.693323926	SM(d18:1/24:0)	C47H96N2O6P	QEDPUVGSSDPBMD-XTAIVQBESA-O
-HMDB0011698	843.731900454	844.739176854	842.724624054	SM(d18:1/26:0)	C49H100N2O6P	VRAWSAPVSSLIRI-MVUJCARGSA-O
-HMDB0011738	275.111735291	276.119011691	274.104458891	N2-gamma-Glutamylglutamine	C10H17N3O6	JBFYFLXEJFQWMU-WDSKDSINSA-N
-HMDB0012100	728.583224846	729.590501246	727.575948446	SM(d18:1/18:1(11Z))	C41H81N2O6P	FZMKZVXNTLAHFD-RTEXEOPXSA-N
-HMDB0012101	728.583224846	729.590501246	727.575948446	SM(d18:1/18:1(9Z))	C41H81N2O6P	NBEADXWAAWCCDG-QDDWGVBQSA-N
-HMDB0012107	812.67712523	813.68440163	811.66984883	SM(d18:1/24:1(15Z))	C47H93N2O6P	WKZHECFHXLTOLJ-QYKFWSDSSA-N
-HMDB0012895	1027.400405861	1028.407682261	1026.393129461	"Arginine vasopressin 1-8"	C44H61N13O12S2	SXYIOPJBWYQZRQ-VMPYSSHJSA-N
-HMDB0012935	1474.912295913	1475.919572313	1473.905019513	"Dynorphin A"	C69H116N23O13	ZIHYAUCIMOSJIH-QGLXRRFISA-O
-HMDB0013072	1650.73230468	1651.73958108	1649.72502828	Somatostatin	C77H106N18O19S2	KTEPWBJBSMMZIC-LJTSQLRWSA-N
-HMDB0013122	507.368874977	508.376151377	506.361598577	LysoPC(P-18:0)	C26H54NO6P	WBOMIOWRFSPZMC-AYICAFKVSA-N
-HMDB0013125	233.126322723	234.133599123	232.119046323	Hydroxypropionylcarnitine	C10H19NO5	QJGJXKFJFRSERW-QMMMGPOBSA-N
-HMDB0013128	246.169984677	247.177261077	245.162708277	Valerylcarnitine	C12H24NO4	VSNFQQXVMPSASB-SNVBAGLBSA-O
-HMDB0013461	840.708425358	841.715701758	839.701148958	SM(d18:1/26:1(17Z))	C49H97N2O6P	YXEXWUZHFGYOHJ-UOJCCMJYSA-N
-HMDB0013462	688.515539212	689.522815612	687.508262812	SM(d18:0/14:1(9Z)(OH))	C37H73N2O7P	ZNHNJXWKKQKMBU-POWUNZFVSA-N
-HMDB0013463	716.54683934	717.55411574	715.53956294	SM(d18:0/16:1(9Z)(OH))	C39H77N2O7P	LPHMSPONPQCKTL-FKUNDBCPSA-N
-HMDB0013464	702.567574782	703.574851182	701.560298382	SM(d18:0/16:1(9Z))	C39H79N2O6P	CGVOQSQIYSUXAT-PPLFXBRHSA-N
-HMDB0013465	754.59887491	755.60615131	753.59159851	SM(d18:0/20:2(11Z,14Z))	C43H83N2O6P	YVTVVJRJLRHYSJ-XJRFMCMQSA-N
-HMDB0013466	800.640739724	801.648016124	799.633463324	SM(d18:0/22:1(13Z)(OH))	C45H89N2O7P	ZUSFLIGNJFDBRL-FYGIKZFGSA-N
-HMDB0013467	798.62508966	799.63236606	797.61781326	SM(d18:0/22:2(13Z,16Z)(OH))	C45H87N2O7P	DRKCMBAZIYFIGX-ZWLRGCNFSA-N
-HMDB0013469	828.672039852	829.679316252	827.664763452	SM(d18:0/24:1(15Z)(OH))	C47H93N2O7P	IOOMOQUTKQGEFH-BSZNTFKYSA-N
-HMDB0013667	88.905847902	89.913124302	87.898571502	Yttrium	Y	VWQVUPCCIRVNHF-UHFFFAOYSA-N
-HMDB0013668	101.904349503	102.911625903	100.897073103	Ruthenium	Ru	KJTLSVCANCCWHF-UHFFFAOYSA-N
-HMDB0013669	132.90544687	133.91272327	131.89817047	Cesium	Cs	TVFDJXOCXUVLDH-UHFFFAOYSA-N
-HMDB0013670	105.903483087	106.910759487	104.896206687	Palladium	Pd	KDLHZDBZIXYQEI-UHFFFAOYSA-N
-HMDB0013671	194.964774449	195.972050849	193.957498049	Platinum	Pt	BASFCYQUMIYNBI-UHFFFAOYSA-N
-HMDB0013672	139.905434035	140.912710435	138.898157635	Cerium	Ce	GWXLDORMOJMVQZ-UHFFFAOYSA-N
-HMDB0015532	63.929146578	64.936422978	62.921870178	Zinc	Zn	HCHKCACWOHOZIP-UHFFFAOYSA-N
-HMDB0029147	275.111735279	276.119011679	274.104458879	N-gamma-Glutamylglutamine	C10H17N3O6	FCWNOQOVMGNKNG-WDSKDSINSA-N
-HMDB0059655	148.037173366	149.044449766	147.029896966	2-Hydroxyglutarate	C5H8O5	HWXBTNAVRSUOJR-UHFFFAOYSA-N
diff -r 7c9269bded0e -r 4373f936111d banks/RUMEN_v2011Oct19/RUMEN_v2011Oct19.tabular
--- a/banks/RUMEN_v2011Oct19/RUMEN_v2011Oct19.tabular	Tue Jan 14 05:21:23 2020 -0500
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,138 +0,0 @@
-HMDB_ID	COMMON_NAME	CAS	FORMULA	MZ_MONO	MZ_AVERAGE	MZ_[M+H]+	MZ_[M-H]-	KEGG_ID	BIOCYC_ID	INCHI	LOCATION	TAXONOMY	IUPAC
-HMDB00020	"p-Hydroxyphenylacetic acid"	156-38-7	C8H8O3	152.047348	152.147	153.0546244	151.0400716	C00642	4-HYDROXYPHENYLACETATE	InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	Rumen	"Organic acids"	"2-(4-hydroxyphenyl)acetic acid"
-HMDB00033	Carnosine	305-84-0	C9H14N4O3	226.106583	226.232	227.1138594	225.0993066	C00386	CARNOSINE	InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid"
-HMDB00039	"Butyric acid"	107-92-6	C4H8O2	88.052429	88.105	89.0597054	87.0451526	C00246	"Not Available"	InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	Rumen	"Organic acids"	"Butanoic acid"
-HMDB00042	"Acetic acid"	64-19-7	C2H4O2	60.021130	60.052	61.0284064	59.0138536	C00033	ACET	InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)	Rumen	"Organic acids"	"acetic acid"
-HMDB00060	"Acetoacetic acid"	541-50-4	C4H6O3	102.031693	102.089	103.0389694	101.0244166	C00164	3-KETOBUTYRATE	InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)	Rumen	"Organic acids"	"3-oxobutanoic acid"
-HMDB00097	Choline	62-49-7	C5H14NO	104.107536	104.171	105.1148124	103.1002596	C00114	CPD-563	InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1	Rumen	"Amino acids and Amino Acid conjugates"	2-hydroxyethyl-trimethyl-ammonium
-HMDB00108	Ethanol	64-17-5	C2H6O	46.041866	46.068	47.0491424	45.0345896	C00469	ETOH	InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3	Rumen	Alcohols	ethanol
-HMDB00122	D-Glucose	50-99-7	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00031	GLC	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6u/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB00123	Glycine	56-40-6	C2H5NO2	75.032028	75.067	76.0393044	74.0247516	C00037	GLY	InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	Rumen	"Amino acids and Amino Acid conjugates"	"2-aminoacetic acid"
-HMDB00131	Glycerol	56-81-5	C3H8O3	92.047340	92.094	93.0546164	91.0400636	C00116	GLYCEROL	InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2	Rumen	Alcohols	1,2,3-Propanetriol
-HMDB00134	"Fumaric acid"	110-17-8	C4H4O4	116.010956	116.072	117.0182324	115.0036796	C00122	FUM	InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+	Rumen	"Organic acids"	"(E)-2-Butenedioic acid"
-HMDB00142	"Formic acid"	64-18-6	CH2O2	46.005478	46.025	47.0127544	44.9982016	C00058	FORMATE	InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)	Rumen	"Organic acids"	"Formic acid"
-HMDB00143	D-Galactose	59-23-4	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00124	GALACTOSE	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	alpha-D-galactopyranose
-HMDB00149	Ethanolamine	141-43-5	C2H7NO	61.052765	61.083	62.0600414	60.0454886	C00189	ETHANOL-AMINE	InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2	Rumen	Alcohols	2-aminoethanol
-HMDB00157	Hypoxanthine	68-94-0	C5H4N4O	136.038513	136.111	137.0457894	135.0312366	C00262	HYPOXANTHINE	InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)	Rumen	"Nucleosides and Nucleoside conjugates"	3,7-dihydropurin-6-one
-HMDB00158	L-Tyrosine	60-18-4	C9H11NO3	181.073898	181.189	182.0811744	180.0666216	C00082	TYR	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-3-(4-hydroxyphenyl)-propanoic acid"
-HMDB00159	L-Phenylalanine	63-91-2	C9H11NO2	165.078979	165.189	166.0862554	164.0717026	C00079	PHE	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-3-phenyl-propanoic acid"
-HMDB00161	L-Alanine	56-41-7	C3H7NO2	89.047676	89.093	90.0549524	88.0403996	C00041	L-ALPHA-ALANINE	InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-aminopropanoic acid"
-HMDB00162	L-Proline	147-85-3	C5H9NO2	115.063332	115.131	116.0706084	114.0560556	C00148	PRO	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-pyrrolidine-2-carboxylic acid"
-HMDB00163	D-Maltose	69-79-4	C12H22O11	342.116211	342.297	343.1234874	341.1089346	C00208	MALTOSE	InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
-HMDB00164	Methylamine	74-89-5	CH5N	31.042198	31.057	32.0494744	30.0349216	C00218	CPD-4521	InChI=1/CH5N/c1-2/h2H2,1H3	Rumen	Amines	methanamine
-HMDB00167	L-Threonine	72-19-5	C4H9NO3	119.058243	119.119	120.0655194	118.0509666	C00188	THR	InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-3-hydroxy-butanoic acid"
-HMDB00169	D-Mannose	3458-28-4	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00159	MANNOSE	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB00172	L-Isoleucine	73-32-5	C6H13NO2	131.094635	131.173	132.1019114	130.0873586	C00407	ILE	InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-3-methylpentanoic acid"
-HMDB00174	L-Fucose	2438-80-4	C6H12O5	164.068481	164.156	165.0757574	163.0612046	C01019	L-FUCOSE	InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
-HMDB00177	L-Histidine	71-00-1	C6H9N3O2	155.069473	155.155	156.0767494	154.0621966	C00135	HIS	InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-3-(3H-imidazol-4-yl)propanoic acid"
-HMDB00182	L-Lysine	56-87-1	C6H14N2O2	146.105530	146.188	147.1128064	145.0982536	C00047	LYS	InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2,6-diaminohexanoic acid"
-HMDB00187	L-Serine	56-45-1	C3H7NO3	105.042595	105.093	106.0498714	104.0353186	C00065	SER	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-3-hydroxy-propanoic acid"
-HMDB00190	"L-Lactic acid"	79-33-4	C3H6O3	90.031693	90.078	91.0389694	89.0244166	C00186	L-LACTATE	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1	Rumen	"Organic acids"	"(2S)-2-hydroxypropanoic acid"
-HMDB00191	"L-Aspartic acid"	56-84-8	C4H7NO4	133.037506	133.103	134.0447824	132.0302296	C00049	L-ASPARTATE	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-aminobutanedioic acid"
-HMDB00202	"Methylmalonic acid"	516-05-2	C4H6O4	118.026611	118.088	119.0338874	117.0193346	C02170	"Not Available"	InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)	Rumen	"Organic acids"	"2-methylpropanedioic acid"
-HMDB00205	"Phenylpyruvic acid"	156-06-9	C9H8O3	164.047348	164.158	165.0546244	163.0400716	C00166	PHENYL-PYRUVATE	InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)	Rumen	"Organic acids"	"2-oxo-3-phenyl-propanoic acid"
-HMDB00207	"Oleic acid"	112-80-1	C18H34O2	282.255890	282.461	283.2631664	281.2486136	C00712	OLEATE-CPD	InChI=1/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-	Rumen	"Organic acids"	"9-Octadecenoic acid"
-HMDB00209	"Phenylacetic acid"	103-82-2	C8H8O2	136.052429	136.148	137.0597054	135.0451526	C07086	PHENYLACETATE	InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)	Rumen	"Organic acids"	"2-phenylacetic acid"
-HMDB00214	Ornithine	70-26-8	C5H12N2O2	132.089874	132.161	133.0971504	131.0825976	C00077	L-ORNITHINE	InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2,5-diaminopentanoic acid"
-HMDB00215	N-Acetyl-D-glucosamine	7512-17-6	C8H15NO6	221.089935	221.208	222.0972114	220.0826586	C00140	ALPHA-D-GALACTOSYL-13-BETA-D-GALACTOS	InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m0/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
-HMDB00220	"Palmitic acid"	57-10-3	C16H32O2	256.240234	256.424	257.2475104	255.2329576	C00249	CPD-8475	InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)	Rumen	"Organic acids"	"Hexadecanoic acid"
-HMDB00222	L-Palmitoylcarnitine	2364-67-2	C23H45NO4	399.334869	399.608	400.3421454	398.3275926	C02990	CPD-419	InChI=1/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1	Rumen	"Amino acids and Amino Acid conjugates"	(3R)-3-hexadecanoyloxy-4-trimethylazaniumylbutanoate
-HMDB00235	Thiamine	59-43-8	C12H17N4OS	265.112305	265.355	266.1195814	264.1050286	C00378	THIAMINE	InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1	Rumen	Miscellanous	2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol
-HMDB00237	"Propionic acid"	79-09-4	C3H6O2	74.036781	74.078	75.0440574	73.0295046	C00163	PROPIONATE	InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)	Rumen	"Organic acids"	"Propanoic acid"
-HMDB00251	Taurine	107-35-7	C2H7NO3S	125.014664	125.147	126.0219404	124.0073876	C00245	"Not Available"	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-Ethanesulfonic acid"
-HMDB00254	"Succinic acid"	110-15-6	C4H6O4	118.026611	118.088	119.0338874	117.0193346	C00042	SUC	InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)	Rumen	"Organic acids"	"Butanedioic acid"
-HMDB00259	Serotonin	50-67-9	C10H12N2O	176.094955	176.215	177.1022314	175.0876786	C00780	"Not Available"	InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2	Rumen	"Heterocyclic molecules"	3-(2-aminoethyl)-1H-Indol-5-ol
-HMDB00262	Thymine	65-71-4	C5H6N2O2	126.042931	126.113	127.0502074	125.0356546	C00178	THYMINE	InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)	Rumen	"Nucleosides and Nucleoside conjugates"	5-methyl-2,4(1H,3H)-pyrimidinedione
-HMDB00267	"Pyroglutamic acid"	98-79-3	C5H7NO3	129.042587	129.114	130.0498634	128.0353106	C01879	CPD-589	InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-5-oxopyrrolidine-2-carboxylic acid"
-HMDB00271	Sarcosine	107-97-1	C3H7NO2	89.047676	89.093	90.0549524	88.0403996	C00213	SARCOSINE	InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)	Rumen	"Amino acids and Amino Acid conjugates"	"2-methylaminoacetic acid"
-HMDB00283	D-Ribose	50-69-1	C5H10O5	150.052826	150.130	151.0601024	149.0455496	C00121	CPD-560	InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(3R,4R,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
-HMDB00292	Xanthine	69-89-6	C5H4N4O2	152.033432	152.111	153.0407084	151.0261556	C00385	XANTHINE	InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)	Rumen	"Nucleosides and Nucleoside conjugates"	2,6-dihydroxypurin
-HMDB00294	Urea	57-13-6	CH4N2O	60.032364	60.055	61.0396404	59.0250876	C00086	UREA	InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)	Rumen	"Ketones and Aldehydes"	Urea
-HMDB00300	Uracil	66-22-8	C4H4N2O2	112.027275	112.087	113.0345514	111.0199986	C00106	URACIL	InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)	Rumen	"Nucleosides and Nucleoside conjugates"	2,4(1H,3H)-Pyrimidinedione
-HMDB00357	"3-Hydroxybutyric acid"	300-85-6	C4H8O3	104.047340	104.104	105.0546164	103.0400636	C01089	CPD-335	InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)	Rumen	"Organic acids"	"3-hydroxybutanoic acid"
-HMDB00440	"3-Hydroxyphenylacetic acid"	621-37-4	C8H8O3	152.047348	152.147	153.0546244	151.0400716	C05593	3-HYDROXYPHENYLACETATE	InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)	Rumen	"Organic acids"	"2-(3-hydroxyphenyl)acetic acid"
-HMDB00464	Calcium	7440-70-2	[Ca]2+	39.962589	40.078	40.9698654	38.9553126	C00076	CA%2b2	InChI=1/Ca/q+2	Rumen	"Inorganic compounds"	calcium
-HMDB00516	Beta-D-Glucose	492-61-5	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00221	"Not Available"	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB00517	L-Arginine	74-79-3	C6H14N4O2	174.111679	174.201	175.1189554	173.1044026	C00062	ARG	InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid"
-HMDB00610	CE(18:2(9Z,12Z))	604-33-1	C45H76O2	648.584534	649.084	649.5918104	647.5772576	C15441	Cholesterol-esters	InChI=1/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1	Rumen	"Cholesterols and derivatives"	[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dode
-HMDB00641	L-Glutamine	56-85-9	C5H10N2O3	146.069138	146.145	147.0764144	145.0618616	C00064	GLN	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-4-carbamoyl-butanoic acid"
-HMDB00658	CE(16:1(9Z))	16711-66-3	C43H74O2	622.568909	623.047	623.5761854	621.5616326	C02530	Cholesterol-esters	InChI=1/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36?,37?,38-,39?,40?,42+,43-/m1/s1	Rumen	"Cholesterols and derivatives"	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,
-HMDB00660	D-Fructose	53188-23-1	C6H12O6	180.063385	180.156	181.0706614	179.0561086	"C02336; C00095"	CPD-535	InChI=1/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
-HMDB00673	"Linoleic acid"	60-33-3	C18H32O2	280.240234	280.445	281.2475104	279.2329576	C01595	"Not Available"	InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-	Rumen	"Organic acids"	"9,12-Octadecadienoic acid"
-HMDB00684	L-Kynurenine	343-65-7	C10H12N2O3	208.084793	208.214	209.0920694	207.0775166	C01718	L-KYNURENINE	InChI=1/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-4-(2-aminophenyl)-4-oxo-butanoic acid"
-HMDB00687	L-Leucine	61-90-5	C6H13NO2	131.094635	131.173	132.1019114	130.0873586	C00123	LEU	InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-4-methyl-pentanoic acid"
-HMDB00696	L-Methionine	63-68-3	C5H11NO2S	149.051056	149.211	150.0583324	148.0437796	C00073	MET	InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-4-methylsulfanyl-butanoic acid"
-HMDB00710	"4-Hydroxybutyric acid"	591-81-1	C4H8O3	104.047340	104.104	105.0546164	103.0400636	C00989	CPD-3193	InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)	Rumen	"Organic acids"	"4-hydroxy-butanoic acid"
-HMDB00718	"Isovaleric acid"	503-74-2	C5H10O2	102.068077	102.132	103.0753534	101.0608006	C08262	"Not Available"	InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)	Rumen	"Organic acids"	"3-methyl-butanoic acid"
-HMDB00738	Indole	120-72-9	C8H7N	117.057846	117.148	118.0651224	116.0505696	C00463	INDOLE	InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H	Rumen	"Heterocyclic molecules"	1H-indole
-HMDB00764	"Hydrocinnamic acid"	501-52-0	C9H10O2	150.068085	150.174	151.0753614	149.0608086	C05629	"Not Available"	InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)	Rumen	"Organic acids"	"Benzenepropanoic acid"
-HMDB00806	"Myristic acid"	544-63-8	C14H28O2	228.208923	228.371	229.2161994	227.2016466	C06424	"Not Available"	InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)	Rumen	"Organic acids"	"tetradecanoic acid"
-HMDB00821	Phenylacetylglycine	500-98-1	C10H11NO3	193.073898	193.199	194.0811744	192.0666216	C05596	"Not Available"	InChI=1/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)	Rumen	"Amino acids and Amino Acid conjugates"	"2-(2-phenylacetyl)aminoacetic acid"
-HMDB00824	Propionylcarnitine	17298-37-2	C10H19NO4	217.131409	217.262	218.1386854	216.1241326	C03017	"Not Available"	InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3	Rumen	"Amino acids and Amino Acid conjugates"	3-propanoyloxy-4-trimethylammonio-butanoate
-HMDB00826	"Pentadecanoic acid"	1002-84-2	C15H30O2	242.224579	242.398	243.2318554	241.2173026	"Not Available"	"Not Available"	InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)	Rumen	"Organic acids"	"Pentadecanoic acid"
-HMDB00827	"Stearic acid"	57-11-4	C18H36O2	284.271515	284.477	285.2787914	283.2642386	C01530	STEARIC_ACID	InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)	Rumen	"Organic acids"	"Octadecanoic acid"
-HMDB00863	"Isopropyl alcohol"	67-63-0	C3H8O	60.057514	60.095	61.0647904	59.0502376	"Not available"	"Not Available"	InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3	Rumen	Alcohols	propan-2-ol
-HMDB00870	Histamine	51-45-6	C5H9N3	111.079643	111.145	112.0869194	110.0723666	C00388	HISTAMINE	InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)	Rumen	"Amino acids and Amino Acid conjugates"	2-(3H-imidazol-4-yl)ethanamine
-HMDB00883	L-Valine	72-18-4	C5H11NO2	117.078979	117.146	118.0862554	116.0717026	C00183	VAL	InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-3-methyl-butanoic acid"
-HMDB00885	CE(16:0)	601-34-3	C43H76O2	624.584534	625.062	625.5918104	623.5772576	C11251	Cholesterol-esters	InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1	Rumen	"Cholesterols and derivatives"	"[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate"
-HMDB00892	"Valeric acid"	109-52-4	C5H10O2	102.068077	102.132	103.0753534	101.0608006	C00803	"Not Available"	InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)	Rumen	"Organic acids"	"pentanoic acid"
-HMDB00904	Citrulline	372-75-8	C6H13N3O3	175.095688	175.186	176.1029644	174.0884116	C00327	L-CITRULLINE	InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-5-(carbamoylamino)pentanoic acid"
-HMDB00918	CE(18:1(9Z))	303-43-5	C45H78O2	650.600159	651.100	651.6074354	649.5928826	C14641	Cholesterol-esters	InChI=1/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1	Rumen	"Cholesterols and derivatives"	"[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate"
-HMDB00929	L-Tryptophan	73-22-3	C11H12N2O2	204.089874	204.225	205.0971504	203.0825976	C00078	TRP	InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
-HMDB00954	"trans-Ferulic acid"	537-98-4	C10H10O4	194.057907	194.184	195.0651834	193.0506306	"Not Available"	"Not Available"	InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+	Rumen	Alcohols	"3-(4-hydroxy-3-methoxyphenyl)-prop-2-enoic acid"
-HMDB00958	"trans-Aconitic acid"	4023-65-8	C6H6O6	174.016434	174.108	175.0237104	173.0091576	C02341	CPD-225	InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+	Rumen	"Organic acids"	"(E)-prop-1-ene-1,2,3-tricarboxylic acid"
-HMDB01088	Butyryl-CoA	2140-48-9	C25H42N7O17P3S	837.157104	837.624	838.1643804	836.1498276	C00136	CPD-12174	InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1	Rumen	"Nucleosides and Nucleoside conjugates"	"[5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-pho<br>sphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid"
-HMDB01151	Allose	6038-51-3	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C01487	D-ALLOSE-6-PHOSPHATE	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	6-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB01266	L-Sorbose	87-79-6	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00247	SORBOSE	InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	2-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB01311	"D-Lactic acid"	10326-41-7	C3H6O3	90.031693	90.078	91.0389694	89.0244166	C00256	D-LACTATE	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1	Rumen	"Organic acids"	"(2R)-2-hydroxypropanoic acid"
-HMDB01414	Putrescine	110-60-1	C4H12N2	88.100044	88.151	89.1073204	87.0927676	C00134	PUTRESCINE	InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2	Rumen	Amines	butane-1,4-diamine
-HMDB01429	Phosphate	14265-44-2	[PO4]3-	94.953423	94.971	95.9606994	93.9461466	C00009	CPD-8587	InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3	Rumen	"Inorganic compounds"	phosphate
-HMDB01488	"Nicotinic acid"	59-67-6	C6H5NO2	123.032028	123.109	124.0393044	122.0247516	C00253	NIACINE	InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)	Rumen	"Amino acids and Amino Acid conjugates"	"pyridine-3-carboxylic acid"
-HMDB01847	Caffeine	58-08-2	C8H10N4O2	194.080383	194.191	195.0876594	193.0731066	C07481	"Not Available"	InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3	Rumen	"Nucleosides and Nucleoside conjugates"	1,3,7-trimethylpurine-2,6-dione
-HMDB01873	"Isobutyric acid"	79-31-2	C4H8O2	88.052429	88.105	89.0597054	87.0451526	C02632	ISOBUTANOATE	InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)	Rumen	"Organic acids"	"isobutyric acid"
-HMDB01882	Dihydroxyacetone	96-26-4	C3H6O3	90.031693	90.078	91.0389694	89.0244166	C00184	1-ACYL-GLYCERONE-3-PHOSPHATE	InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2	Rumen	Alcohols	1,3-dihydroxypropan-2-one
-HMDB02005	"Methionine sulfoxide"	62697-73-8	C5H11NO3S	165.045959	165.211	166.0532354	164.0386826	"Not Available"	L-METHIONINE_SULFOXIDE	InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)	Rumen	"Amino acids and Amino Acid conjugates"	"2-amino-4-methylsulfinyl-butanoic acid"
-HMDB02322	Cadaverine	462-94-2	C5H14N2	102.115700	102.178	103.1229764	101.1084236	C01672	CADAVERINE	InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2	Rumen	Amines	pentane-1,5-diamine
-HMDB02366	Tiglylcarnitine	64191-86-2	C12H21NO4	243.147064	243.299	244.1543404	242.1397876	"Not Available"	"Not Available"	InChI=1/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+	Rumen	"Amino acids and Amino Acid conjugates"	"Not Available"
-HMDB03081	Beta-D-Fucose	28161-52-6	C6H12O5	164.068481	164.156	165.0757574	163.0612046	C02095	"Not Available"	InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(2R,3R,4S,5S,6R)-6-methyloxane-2,3,4,5-tetrol
-HMDB03229	"Palmitoleic acid"	373-49-9	C16H30O2	254.224579	254.408	255.2318554	253.2173026	C08362	CPD-724	InChI=1/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-	Rumen	"Organic acids"	"(E)-hexadec-9-enoic acid"
-HMDB03339	"D-Glutamic acid"	6893-26-1	C5H9NO4	147.053162	147.129	148.0604384	146.0458856	C00217	GAMMA-GLUTAMYL-D-GLUTAMATE	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1	Rumen	"Amino acids and Amino Acid conjugates"	"(2R)-2-aminopentanedioic acid"
-HMDB03345	Alpha-D-Glucose	492-62-6	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00267	ALPHA-GLUCOSE-16-BISPHOSPHATE	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	alpha-D-glucopyranose
-HMDB03418	D-Tagatose	87-81-0	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00795	TAGATOSE	InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
-HMDB03449	Beta-D-Galactose	7296-64-2	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C00962	ALPHA-N-DIACETYLNEURAMINYL-23-BETA-D-ETC	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB04461	Benzamide	55-21-0	C7H7NO	121.052765	121.137	122.0600414	120.0454886	C09815	SAM	InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)	Rumen	"Ketones and Aldehydes"	benzamide
-HMDB06469	"Linoleyl carnitine"	36816-10-1	C25H45NO4	423.334869	423.629	424.3421454	422.3275926	"Not Available"	"Not Available"	InChI=1/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/b10-9-,13-12-/t23-/m1/s1	Rumen	"Amino acids and Amino Acid conjugates"	"Not Available"
-HMDB06725	CE(14:0)	1989-52-2	C41H72O2	596.553223	597.009	597.5604994	595.5459466	"Not Available"	"Not Available"	InChI=1/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1	Rumen	"Cholesterols and derivatives"	1-tetradecanoyl-cholesterol
-HMDB06727	CE(22:0)	61510-09-6	C49H88O2	708.678406	709.222	709.6856824	707.6711296	C02530	Cholesterol-esters	InChI=1/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1	Rumen	"Cholesterols and derivatives"	1-docosanoyl-cholesterol
-HMDB06740	CE(20:0)	2573-03-7	C47H84O2	680.647156	681.169	681.6544324	679.6398796	C02530	Cholesterol-esters	InChI=1/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1	Rumen	"Cholesterols and derivatives"	1-eicosanoyl-cholesterol
-HMDB06857	Dextrin	9004-53-9	C18H32O16	504.169037	504.437	505.1763134	503.1617606	C00721	"Not Available"	InChI=1/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	"sodium (2-hydroxy-3-octadec-9-enoyloxypropyl) hydrogen phosphate"
-HMDB10169	SM(d18:1/16:0)	"Not Available"	C39H80N2O6P	703.575378	704.036	704.5826544	702.5681016	C00550	"Not Available"	InChI=1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1	Rumen	Lipids	2-[[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
-HMDB10368	CE(18:0)	"Not Available"	C45H80O2	652.615845	653.115	653.6231214	651.6085686	C02530	Cholesterol-esters	InChI=1/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1	Rumen	"Cholesterols and derivatives"	1-octadecanoyl-cholesterol
-HMDB10372	CE(22:1(13Z))	"Not Available"	C49H86O2	706.662781	707.206	707.6700574	705.6555046	"Not Available"	"Not Available"	InChI=1/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1	Rumen	"Cholesterols and derivatives"	1-(13Z-docosenoyl)-cholesterol
-HMDB10376	CE(24:0)	"Not Available"	C51H92O2	736.709717	737.275	737.7169934	735.7024406	"Not Available"	"Not Available"	InChI=1/C51H92O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h32,41-42,44-48H,7-31,33-40H2,1-6H3/t42-,44+,45?,46?,47?,48?,50+,51-/m1/s1	Rumen	"Cholesterols and derivatives"	1-tetracosanoyl-cholesterol
-HMDB10383	LysoPC(16:1(9Z))	"Not Available"	C24H48NO7P	493.316833	493.614	494.3241094	492.3095566	C04230	PHOSPHATIDYLCHOLINE	InChI=1/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1	Rumen	Lipids	1-(9Z-hexadecenoyl)-glycero-3-phosphocholine
-HMDB10384	LysoPC(18:0)	"Not Available"	C26H54NO7P	523.363770	523.683	524.3710464	522.3564936	C04230	PHOSPHATIDYLCHOLINE	InChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1	Rumen	Lipids	1-octadecanoyl-glycero-3-phosphocholine
-HMDB10385	LysoPC(18:1(11Z))	"Not Available"	C26H52NO7P	521.348145	521.667	522.3554214	520.3408686	C04230	PHOSPHATIDYLCHOLINE	InChI=1/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h10-11,25,28H,5-9,12-24H2,1-4H3/b11-10-/t25-/m1/s1	Rumen	Lipids	1-(11Z-octadecenoyl)-glycero-3-phosphocholine
-HMDB10386	LysoPC(18:2(9Z,12Z))	"Not Available"	C26H50NO7P	519.332520	519.651	520.3397964	518.3252436	C04230	PHOSPHATIDYLCHOLINE	InChI=1/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1	Rumen	Lipids	1-(9Z,12Z-octadecadienoyl)-glycero-3-phosphocholine
-HMDB10395	LysoPC(20:4(5Z,8Z,11Z,14Z))	"Not Available"	C28H50NO7P	543.332520	543.673	544.3397964	542.3252436	C04230	PHOSPHATIDYLCHOLINE	InChI=1/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1	Rumen	Lipids	1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycero-3-phosphocholine
-HMDB12107	SM(d18:1/24:1(15Z))	"Not Available"	C47H93N2O6P	812.677124	813.225	813.6844004	811.6698476	C00550	"Not Available"	InChI=1/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b21-20-,40-38+/t45-,46+/m0/s1	Rumen	Lipids	2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
-HMDB12108	LysoPC(17:0)	"Not Available"	C25H52NO7P	509.348145	509.657	510.3554214	508.3408686	C04230	"Not Available"	InChI=1/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1	Rumen	Lipids	1-margaroyl-glycero-3-phosphocholine
-HMDB12275	Phenylethylamine	64-04-0	C8H11N	121.089149	121.180	122.0964254	120.0818726	C05332	PHENYLETHYLAMINE	InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2	Rumen	"Not Available"	2-phenylethanamine
-HMDB12326	L-Gulose	6027-89-0	C6H12O6	180.063385	180.156	181.0706614	179.0561086	C15923	CPD4FS-6	InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6u/m0/s1	Rumen	"Carbohydrates and Carbohydrate conjugates"	(3S,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
-HMDB13125	Hydroxypropionylcarnitine	"Not Available"	C10H19NO5	233.126328	233.262	234.1336044	232.1190516	"Not Available"	"Not Available"	InChI=1/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13126	Butenylcarnitine	"Not Available"	C11H19NO4	229.131409	229.273	230.1386854	228.1241326	"Not Available"	"Not Available"	InChI=1/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13127	Hydroxybutyrylcarnitine	"Not Available"	C11H21NO5	247.141968	247.288	248.1492444	246.1346916	"Not Available"	"Not Available"	InChI=1/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13128	Valerylcarnitine	"Not Available"	C12H23NO4	245.162704	245.315	246.1699804	244.1554276	"Not Available"	"Not Available"	InChI=1/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13129	Glutaconylcarnitine	"Not Available"	C12H19NO6	273.121246	273.282	274.1285224	272.1139696	"Not Available"	"Not Available"	InChI=1/C12H19NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H-,14,15,16,17)/b6-4+/t9-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13133	Methylglutarylcarnitine	"Not Available"	C11H19NO6	261.121246	261.272	262.1285224	260.1139696	"Not Available"	"Not Available"	InChI=1/C11H19NO6/c1-7(10(15)16)11(17)18-8(5-9(13)14)6-12(2,3)4/h7-8H,5-6H2,1-4H3,(H-,13,14,15,16)/t7?,8-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13161	2-Hexenoylcarnitine	"Not Available"	C13H23NO4	257.162720	257.326	258.1699964	256.1554436	"Not Available"	"Not Available"	InChI=1/C13H23NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h7-8,11H,5-6,9-10H2,1-4H3/b8-7+	Rumen	"Not Available"	"Not Available"
-HMDB13328	Pimelylcarnitine	"Not Available"	C14H25NO6	303.168182	303.351	304.1754584	302.1609056	"Not Available"	"Not Available"	InChI=1/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13334	9,12-Hexadecadienoylcarnitine	"Not Available"	C23H41NO4	395.303558	395.576	396.3108344	394.2962816	"Not Available"	"Not Available"	InChI=1/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1	Rumen	"Not Available"	"Not Available"
-HMDB13462	SM(d18:0/14:1(9Z)(OH))	"Not Available"	C37H73N2O7P	688.515564	688.958	689.5228404	687.5082876	C00550	"Not Available"	InChI=1/C37H73N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-25-27-29-36(41)35(33-46-47(43,44)45-31-30-39(3,4)5)38-37(42)32-34(40)28-26-24-22-20-15-13-11-9-7-2/h13,15,27,29,34-36,40-41H,6-12,14,16-26,28,30-33H2,1-5H3,(H-,38,42,43,44)/b15-13-,29-27+/t34?,35-,36+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13463	SM(d18:0/16:1(9Z)(OH))	"Not Available"	C39H77N2O7P	716.546814	717.012	717.5540904	715.5395376	C00550	"Not Available"	InChI=1/C39H77N2O7P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(43)37(35-48-49(45,46)47-33-32-41(3,4)5)40-39(44)34-36(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h17,20,29,31,36-38,42-43H,6-16,18-19,21-28,30,32-35H2,1-5H3,(H-,40,44,45,46)/b20-17-,31-29+/t36?,37-,38+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13464	SM(d18:0/16:1(9Z))	"Not Available"	C39H79N2O6P	702.567566	703.028	703.5748424	701.5602896	C00550	"Not Available"	InChI=1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,37-38,42H,6-16,18,20-36H2,1-5H3,(H-,40,43,44,45)/b19-17-/t37-,38+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13465	SM(d18:0/20:2(11Z,14Z))	"Not Available"	C43H83N2O6P	754.598877	755.103	755.6061534	753.5916006	C00550	"Not Available"	InChI=1/C43H83N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,34,36,41-42,46H,6-13,15,17-19,22-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b16-14-,21-20-,36-34+/t41-,42+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13466	SM(d18:0/22:1(13Z)(OH))	"Not Available"	C45H89N2O7P	800.640747	801.171	801.6480234	799.6334706	C00550	"Not Available"	InChI=1/C45H89N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h20-21,35,37,42-44,48-49H,6-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b21-20-,37-35+/t42?,43-,44+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13467	SM(d18:0/22:2(13Z,16Z)(OH))	"Not Available"	C45H87N2O7P	798.625061	799.155	799.6323374	797.6177846	C00550	"Not Available"	InChI=1/C45H87N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-42(48)40-45(50)46-43(41-54-55(51,52)53-39-38-47(3,4)5)44(49)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h14,16,20-21,35,37,42-44,48-49H,6-13,15,17-19,22-34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b16-14-,21-20-,37-35+/t42?,43-,44+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13468	SM(d18:0/22:3(10Z,13Z,16Z))	"Not Available"	C45H85N2O6P	780.614502	781.140	781.6217784	779.6072256	C00550	"Not Available"	InChI=1/C45H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1	Rumen	Lipids	"Not Available"
-HMDB13469	SM(d18:0/24:1(15Z)(OH))	"Not Available"	C47H93N2O7P	828.672058	829.224	829.6793344	827.6647816	C00550	"Not Available"	InChI=1/C47H93N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(50)42-47(52)48-45(43-56-57(53,54)55-41-40-49(3,4)5)46(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h20-21,37,39,44-46,50-51H,6-19,22-36,38,40-43H2,1-5H3,(H-,48,52,53,54)/b21-20-,39-37+/t44?,45-,46+/m0/s1	Rumen	Lipids	"Not Available"