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Changeset 1:4373f936111d (2020-01-21)

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Commit message:
" master branch Updating with tag :CI_COMMIT_TAG - - Fxx"

added:
LICENSE

removed:
_README.txt
banks/CSF_v2018Jul09/CSF_v2018Jul09.tabular
banks/CSF_v2019Jan17/CSF_v2019Jan17.tabular
banks/RUMEN_v2011Oct19/RUMEN_v2011Oct19.tabular

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

[

b'@@ -0,0 +1,520 @@\n+The Download-Bank-HMDB tool is licensed under the CeCILL 2.1 license.\n+\n+\n+ CeCILL FREE SOFTWARE LICENSE AGREEMENT\n+\n+Version 2.1 dated 2013-06-21\n+\n+\n+ Notice\n+\n+This Agreement is a Free Software license agreement that is the result\n+of discussions between its authors in order to ensure compliance with\n+the two main principles guiding its drafting:\n+\n+ * firstly, compliance with the principles governing the distribution\n+ of Free Software: access to source code, broad rights granted to users,\n+ * secondly, the election of a governing law, French law, with which it\n+ is conformant, both as regards the law of torts and intellectual\n+ property law, and the protection that it offers to both authors and\n+ holders of the economic rights over software.\n+\n+The authors of the CeCILL (for Ce[a] C[nrs] I[nria] L[ogiciel] L[ibre]) \n+license are: \n+\n+Commissariat \xc3\xa0 l\'\xc3\xa9nergie atomique et aux \xc3\xa9nergies alternatives - CEA, a\n+public scientific, technical and industrial research establishment,\n+having its principal place of business at 25 rue Leblanc, immeuble Le\n+Ponant D, 75015 Paris, France.\n+\n+Centre National de la Recherche Scientifique - CNRS, a public scientific\n+and technological establishment, having its principal place of business\n+at 3 rue Michel-Ange, 75794 Paris cedex 16, France.\n+\n+Institut National de Recherche en Informatique et en Automatique -\n+Inria, a public scientific and technological establishment, having its\n+principal place of business at Domaine de Voluceau, Rocquencourt, BP\n+105, 78153 Le Chesnay cedex, France.\n+\n+\n+ Preamble\n+\n+The purpose of this Free Software license agreement is to grant users\n+the right to modify and redistribute the software governed by this\n+license within the framework of an open source distribution model.\n+\n+The exercising of this right is conditional upon certain obligations for\n+users so as to preserve this status for all subsequent redistributions.\n+\n+In consideration of access to the source code and the rights to copy,\n+modify and redistribute granted by the license, users are provided only\n+with a limited warranty and the software\'s author, the holder of the\n+economic rights, and the successive licensors only have limited liability.\n+\n+In this respect, the risks associated with loading, using, modifying\n+and/or developing or reproducing the software by the user are brought to\n+the user\'s attention, given its Free Software status, which may make it\n+complicated to use, with the result that its use is reserved for\n+developers and experienced professionals having in-depth computer\n+knowledge. Users are therefore encouraged to load and test the\n+suitability of the software as regards their requirements in conditions\n+enabling the security of their systems and/or data to be ensured and,\n+more generally, to use and operate it in the same conditions of\n+security. This Agreement may be freely reproduced and published,\n+provided it is not altered, and that no provisions are either added or\n+removed herefrom.\n+\n+This Agreement may apply to any or all software for which the holder of\n+the economic rights decides to submit the use thereof to its provisions.\n+\n+Frequently asked questions can be found on the official website of the\n+CeCILL licenses family (http://www.cecill.info/index.en.html) for any \n+necessary clarification.\n+\n+\n+ Article 1 - DEFINITIONS\n+\n+For the purpose of this Agreement, when the following expressions\n+commence with a capital letter, they shall have the following meaning:\n+\n+Agreement: means this license agreement, and its possible subsequent\n+versions and annexes.\n+\n+Software: means the software in its Object Code and/or Source Code form\n+and, where applicable, its documentation, "as is" when the Licensee\n+accepts the Agreement.\n+\n+Initial Software: means the Software in its Source Code and possibly its\n+Object Code form and, where applicable, its documentation, "as is" when\n+it is first distributed under the terms and conditions'..b"ase basis between the relevant Licensor and the\n+Licensee pursuant to a memorandum of understanding. The Licensor\n+disclaims any and all liability as regards the Licensee's use of the\n+name of the Software. No warranty is given as regards the existence of\n+prior rights over the name of the Software or as regards the existence\n+of a trademark.\n+\n+\n+ Article 10 - TERMINATION\n+\n+10.1 In the event of a breach by the Licensee of its obligations\n+hereunder, the Licensor may automatically terminate this Agreement\n+thirty (30) days after notice has been sent to the Licensee and has\n+remained ineffective.\n+\n+10.2 A Licensee whose Agreement is terminated shall no longer be\n+authorized to use, modify or distribute the Software. However, any\n+licenses that it may have granted prior to termination of the Agreement\n+shall remain valid subject to their having been granted in compliance\n+with the terms and conditions hereof.\n+\n+\n+ Article 11 - MISCELLANEOUS\n+\n+\n+ 11.1 EXCUSABLE EVENTS\n+\n+Neither Party shall be liable for any or all delay, or failure to\n+perform the Agreement, that may be attributable to an event of force\n+majeure, an act of God or an outside cause, such as defective\n+functioning or interruptions of the electricity or telecommunications\n+networks, network paralysis following a virus attack, intervention by\n+government authorities, natural disasters, water damage, earthquakes,\n+fire, explosions, strikes and labor unrest, war, etc.\n+\n+11.2 Any failure by either Party, on one or more occasions, to invoke\n+one or more of the provisions hereof, shall under no circumstances be\n+interpreted as being a waiver by the interested Party of its right to\n+invoke said provision(s) subsequently.\n+\n+11.3 The Agreement cancels and replaces any or all previous agreements,\n+whether written or oral, between the Parties and having the same\n+purpose, and constitutes the entirety of the agreement between said\n+Parties concerning said purpose. No supplement or modification to the\n+terms and conditions hereof shall be effective as between the Parties\n+unless it is made in writing and signed by their duly authorized\n+representatives.\n+\n+11.4 In the event that one or more of the provisions hereof were to\n+conflict with a current or future applicable act or legislative text,\n+said act or legislative text shall prevail, and the Parties shall make\n+the necessary amendments so as to comply with said act or legislative\n+text. All other provisions shall remain effective. Similarly, invalidity\n+of a provision of the Agreement, for any reason whatsoever, shall not\n+cause the Agreement as a whole to be invalid.\n+\n+\n+ 11.5 LANGUAGE\n+\n+The Agreement is drafted in both French and English and both versions\n+are deemed authentic.\n+\n+\n+ Article 12 - NEW VERSIONS OF THE AGREEMENT\n+\n+12.1 Any person is authorized to duplicate and distribute copies of this\n+Agreement.\n+\n+12.2 So as to ensure coherence, the wording of this Agreement is\n+protected and may only be modified by the authors of the License, who\n+reserve the right to periodically publish updates or new versions of the\n+Agreement, each with a separate number. These subsequent versions may\n+address new issues encountered by Free Software.\n+\n+12.3 Any Software distributed under a given version of the Agreement may\n+only be subsequently distributed under the same version of the Agreement\n+or a subsequent version, subject to the provisions of Article 5.3.4\n+<#compatibility>.\n+\n+\n+ Article 13 - GOVERNING LAW AND JURISDICTION\n+\n+13.1 The Agreement is governed by French law. The Parties agree to\n+endeavor to seek an amicable solution to any disagreements or disputes\n+that may arise during the performance of the Agreement.\n+\n+13.2 Failing an amicable solution within two (2) months as from their\n+occurrence, and unless emergency proceedings are necessary, the\n+disagreements or disputes shall be referred to the Paris Courts having\n+jurisdiction, by the more diligent Party.\n\\ No newline at end of file\n"

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

[

b'@@ -1,451 +0,0 @@\n-HMDB_ID\tMzBank\t[M+H]+\t[M-H]-\tMetName\tChemFormula\tINChIkey\n-HMDB0000001\t169.085126611\t170.092403011\t168.077850211\t1-Methylhistidine\tC7H11N3O2\tBRMWTNUJHUMWMS-LURJTMIESA-N\n-HMDB0000005\t102.031694058\t103.038970458\t101.024417658\t"2-Ketobutyric acid"\tC4H6O3\tTYEYBOSBBBHJIV-UHFFFAOYSA-N\n-HMDB0000008\t104.047344122\t105.054620522\t103.040067722\t"2-Hydroxybutyric acid"\tC4H8O3\tAFENDNXGAFYKQO-UHFFFAOYSA-N\n-HMDB0000011\t104.047344122\t105.054620522\t103.040067722\t"(R)-3-Hydroxybutyric acid"\tC4H8O3\tWHBMMWSBFZVSSR-GSVOUGTGSA-N\n-HMDB0000012\t228.074621504\t229.081897904\t227.067345104\tDeoxyuridine\tC9H12N2O5\tMXHRCPNRJAMMIM-SHYZEUOFSA-N\n-HMDB0000017\t183.053157781\t184.060434181\t182.045881381\t"4-Pyridoxic acid"\tC8H9NO4\tHXACOUQIXZGNBF-UHFFFAOYSA-N\n-HMDB0000019\t116.047344122\t117.054620522\t115.040067722\t"alpha-Ketoisovaleric acid"\tC5H8O3\tQHKABHOOEWYVLI-UHFFFAOYSA-N\n-HMDB0000020\t152.047344122\t153.054620522\t151.040067722\t"p-Hydroxyphenylacetic acid"\tC8H8O3\tXQXPVVBIMDBYFF-UHFFFAOYSA-N\n-HMDB0000022\t167.094628665\t168.101905065\t166.087352265\t3-Methoxytyramine\tC9H13NO2\tDIVQKHQLANKJQO-UHFFFAOYSA-N\n-HMDB0000023\t104.047344122\t105.054620522\t103.040067722\t"(S)-3-Hydroxyisobutyric acid"\tC4H8O3\tDBXBTMSZEOQQDU-VKHMYHEASA-N\n-HMDB0000026\t132.053492132\t133.060768532\t131.046215732\t"Ureidopropionic acid"\tC4H8N2O3\tJSJWCHRYRHKBBW-UHFFFAOYSA-N\n-HMDB0000027\t241.117489371\t242.124765771\t240.110212971\tTetrahydrobiopterin\tC9H15N5O3\tFNKQXYHWGSIFBK-UHFFFAOYSA-N\n-HMDB0000030\t244.088163078\t245.095439478\t243.080886678\tBiotin\tC10H16N2O3S\tYBJHBAHKTGYVGT-ZKWXMUAHSA-N\n-HMDB0000031\t290.224580204\t291.231856604\t289.217303804\tAndrosterone\tC19H30O2\tQGXBDMJGAMFCBF-HLUDHZFRSA-N\n-HMDB0000032\t384.33921603\t385.34649243\t383.33193963\t7-Dehydrocholesterol\tC27H44O\tUCTLRSWJYQTBFZ-DDPQNLDTSA-N\n-HMDB0000034\t135.054495185\t136.061771585\t134.047218785\tAdenine\tC5H5N5\tGFFGJBXGBJISGV-UHFFFAOYSA-N\n-HMDB0000038\t239.101839307\t240.109115707\t238.094562907\tDihydrobiopterin\tC9H13N5O3\tFEMXZDUTFRTWPE-UHFFFAOYSA-N\n-HMDB0000039\t88.0524295\t89.0597059\t87.0451531\t"Butyric acid"\tC4H8O2\tFERIUCNNQQJTOY-UHFFFAOYSA-N\n-HMDB0000042\t60.021129372\t61.028405772\t59.013852972\t"Acetic acid"\tC2H4O2\tQTBSBXVTEAMEQO-UHFFFAOYSA-N\n-HMDB0000044\t176.032087988\t177.039364388\t175.024811588\t"Ascorbic acid"\tC6H8O6\tCIWBSHSKHKDKBQ-JLAZNSOCSA-N\n-HMDB0000045\t347.063084339\t348.070360739\t346.055807939\t"Adenosine monophosphate"\tC10H14N5O7P\tUDMBCSSLTHHNCD-KQYNXXCUSA-N\n-HMDB0000050\t267.096753929\t268.104030329\t266.089477529\tAdenosine\tC10H13N5O4\tOIRDTQYFTABQOQ-KQYNXXCUSA-N\n-HMDB0000051\t17.026549101\t18.033825501\t16.019272701\tAmmonia\tH3N\tQGZKDVFQNNGYKY-UHFFFAOYSA-N\n-HMDB0000053\t286.193280076\t287.200556476\t285.186003676\tAndrostenedione\tC19H26O2\tAEMFNILZOJDQLW-QAGGRKNESA-N\n-HMDB0000054\t584.263484904\t585.270761304\t583.256208504\tBilirubin\tC33H36N4O6\tBPYKTIZUTYGOLE-IFADSCNNSA-N\n-HMDB0000056\t89.047678473\t90.054954873\t88.040402073\tbeta-Alanine\tC3H7NO2\tUCMIRNVEIXFBKS-UHFFFAOYSA-N\n-HMDB0000058\t329.052519653\t330.059796053\t328.045243253\t"Cyclic AMP"\tC10H12N5O6P\tIVOMOUWHDPKRLL-KQYNXXCUSA-N\n-HMDB0000060\t102.031694058\t103.038970458\t101.024417658\t"Acetoacetic acid"\tC4H6O3\tWDJHALXBUFZDSR-UHFFFAOYSA-N\n-HMDB0000062\t161.105193351\t162.112469751\t160.097916951\tL-Carnitine\tC7H15NO3\tPHIQHXFUZVPYII-ZCFIWIBFSA-N\n-HMDB0000063\t362.20932407\t363.21660047\t361.20204767\tCortisol\tC21H30O5\tJYGXADMDTFJGBT-VWUMJDOOSA-N\n-HMDB0000064\t131.069476547\t132.076752947\t130.062200147\tCreatine\tC4H9N3O2\tCVSVTCORWBXHQV-UHFFFAOYSA-N\n-HMDB0000067\t386.354866094\t387.362142494\t385.347589694\tCholesterol\tC27H46O\tHVYWMOMLDIMFJA-DPAQBDIFSA-N\n-HMDB0000068\t183.089543287\t184.096819687\t182.082266887\tEpinephrine\tC9H13NO3\tUCTWMZQNUQWSLP-VIFPVBQESA-N\n-HMDB0000070\t129.078978601\t130.086255001\t128.071702201\t"Pipecolic acid"\tC6H11NO2\tHXEACLLIILLPRG-UHFFFAOYSA-N\n-HMDB0000072\t174.016437924\t175.023714324\t173.009161524\t"cis-Aconitic acid"\tC6H6O6\tGTZCVFVGUGFEME-IWQZZHSRSA-N\n-HMDB0000073\t153.078978601\t154.086255001\t152.071702201\tDopamine\tC8H11NO2\tVYFYYTLLBUKUHU-UHFFFAOYSA-N\n-HMDB0000076\t114.042927446\t115.050203846\t113.0356510'..b'24242129\t319.22786849\t9-HETE\tC20H32O3\tKATOYYZUTNAWSA-DLJQHUEDSA-N\n-HMDB0010223\t296.23514489\t297.24242129\t295.22786849\t9-HODE\tC18H32O3\tNPDSHTNEKLQQIJ-SIGMCMEVSA-N\n-HMDB0010384\t523.363789599\t524.371065999\t522.356513199\tLysoPC(18:0)\tC26H54NO7P\tIHNKQIMGVNPMTC-RUZDIDTESA-N\n-HMDB0010395\t543.332489471\t544.339765871\t542.325213071\tLysoPC(20:4(5Z,8Z,11Z,14Z))\tC28H50NO7P\tLAXQYRRMGGEGOH-JXRLJXCWSA-N\n-HMDB0010396\t543.332489471\t544.339765871\t542.325213071\tLysoPC(20:4(8Z,11Z,14Z,17Z))\tC28H50NO7P\tGOMVPVRDBLLHQC-VEJNOCSESA-N\n-HMDB0010409\t320.23514489\t321.24242129\t319.22786849\t11,12-EpETrE\tC20H32O3\tDXOYQVHGIODESM-IQCOFVSKSA-N\n-HMDB0011134\t320.23514489\t321.24242129\t319.22786849\t5-HETE\tC20H32O3\tKGIJOOYOSFUGPC-JGKLHWIESA-N\n-HMDB0011620\t125.929815379\t126.937091779\t124.922538979\tArsenite\tAsH3O3\tGCPXMJHSNVMWNM-UHFFFAOYSA-N\n-HMDB0011697\t815.700600326\t816.707876726\t814.693323926\tSM(d18:1/24:0)\tC47H96N2O6P\tQEDPUVGSSDPBMD-XTAIVQBESA-O\n-HMDB0011698\t843.731900454\t844.739176854\t842.724624054\tSM(d18:1/26:0)\tC49H100N2O6P\tVRAWSAPVSSLIRI-MVUJCARGSA-O\n-HMDB0011738\t275.111735291\t276.119011691\t274.104458891\tN2-gamma-Glutamylglutamine\tC10H17N3O6\tJBFYFLXEJFQWMU-WDSKDSINSA-N\n-HMDB0012100\t728.583224846\t729.590501246\t727.575948446\tSM(d18:1/18:1(11Z))\tC41H81N2O6P\tFZMKZVXNTLAHFD-RTEXEOPXSA-N\n-HMDB0012101\t728.583224846\t729.590501246\t727.575948446\tSM(d18:1/18:1(9Z))\tC41H81N2O6P\tNBEADXWAAWCCDG-QDDWGVBQSA-N\n-HMDB0012107\t812.67712523\t813.68440163\t811.66984883\tSM(d18:1/24:1(15Z))\tC47H93N2O6P\tWKZHECFHXLTOLJ-QYKFWSDSSA-N\n-HMDB0012895\t1027.400405861\t1028.407682261\t1026.393129461\t"Arginine vasopressin 1-8"\tC44H61N13O12S2\tSXYIOPJBWYQZRQ-VMPYSSHJSA-N\n-HMDB0012935\t1474.912295913\t1475.919572313\t1473.905019513\t"Dynorphin A"\tC69H116N23O13\tZIHYAUCIMOSJIH-QGLXRRFISA-O\n-HMDB0013072\t1650.73230468\t1651.73958108\t1649.72502828\tSomatostatin\tC77H106N18O19S2\tKTEPWBJBSMMZIC-LJTSQLRWSA-N\n-HMDB0013122\t507.368874977\t508.376151377\t506.361598577\tLysoPC(P-18:0)\tC26H54NO6P\tWBOMIOWRFSPZMC-AYICAFKVSA-N\n-HMDB0013125\t233.126322723\t234.133599123\t232.119046323\tHydroxypropionylcarnitine\tC10H19NO5\tQJGJXKFJFRSERW-QMMMGPOBSA-N\n-HMDB0013128\t246.169984677\t247.177261077\t245.162708277\tValerylcarnitine\tC12H24NO4\tVSNFQQXVMPSASB-SNVBAGLBSA-O\n-HMDB0013461\t840.708425358\t841.715701758\t839.701148958\tSM(d18:1/26:1(17Z))\tC49H97N2O6P\tYXEXWUZHFGYOHJ-UOJCCMJYSA-N\n-HMDB0013462\t688.515539212\t689.522815612\t687.508262812\tSM(d18:0/14:1(9Z)(OH))\tC37H73N2O7P\tZNHNJXWKKQKMBU-POWUNZFVSA-N\n-HMDB0013463\t716.54683934\t717.55411574\t715.53956294\tSM(d18:0/16:1(9Z)(OH))\tC39H77N2O7P\tLPHMSPONPQCKTL-FKUNDBCPSA-N\n-HMDB0013464\t702.567574782\t703.574851182\t701.560298382\tSM(d18:0/16:1(9Z))\tC39H79N2O6P\tCGVOQSQIYSUXAT-PPLFXBRHSA-N\n-HMDB0013465\t754.59887491\t755.60615131\t753.59159851\tSM(d18:0/20:2(11Z,14Z))\tC43H83N2O6P\tYVTVVJRJLRHYSJ-XJRFMCMQSA-N\n-HMDB0013466\t800.640739724\t801.648016124\t799.633463324\tSM(d18:0/22:1(13Z)(OH))\tC45H89N2O7P\tZUSFLIGNJFDBRL-FYGIKZFGSA-N\n-HMDB0013467\t798.62508966\t799.63236606\t797.61781326\tSM(d18:0/22:2(13Z,16Z)(OH))\tC45H87N2O7P\tDRKCMBAZIYFIGX-ZWLRGCNFSA-N\n-HMDB0013469\t828.672039852\t829.679316252\t827.664763452\tSM(d18:0/24:1(15Z)(OH))\tC47H93N2O7P\tIOOMOQUTKQGEFH-BSZNTFKYSA-N\n-HMDB0013667\t88.905847902\t89.913124302\t87.898571502\tYttrium\tY\tVWQVUPCCIRVNHF-UHFFFAOYSA-N\n-HMDB0013668\t101.904349503\t102.911625903\t100.897073103\tRuthenium\tRu\tKJTLSVCANCCWHF-UHFFFAOYSA-N\n-HMDB0013669\t132.90544687\t133.91272327\t131.89817047\tCesium\tCs\tTVFDJXOCXUVLDH-UHFFFAOYSA-N\n-HMDB0013670\t105.903483087\t106.910759487\t104.896206687\tPalladium\tPd\tKDLHZDBZIXYQEI-UHFFFAOYSA-N\n-HMDB0013671\t194.964774449\t195.972050849\t193.957498049\tPlatinum\tPt\tBASFCYQUMIYNBI-UHFFFAOYSA-N\n-HMDB0013672\t139.905434035\t140.912710435\t138.898157635\tCerium\tCe\tGWXLDORMOJMVQZ-UHFFFAOYSA-N\n-HMDB0015532\t63.929146578\t64.936422978\t62.921870178\tZinc\tZn\tHCHKCACWOHOZIP-UHFFFAOYSA-N\n-HMDB0029147\t275.111735279\t276.119011679\t274.104458879\tN-gamma-Glutamylglutamine\tC10H17N3O6\tFCWNOQOVMGNKNG-WDSKDSINSA-N\n-HMDB0059655\t148.037173366\t149.044449766\t147.029896966\t2-Hydroxyglutarate\tC5H8O5\tHWXBTNAVRSUOJR-UHFFFAOYSA-N\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

[

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

[

b'@@ -1,138 +0,0 @@\n-HMDB_ID\tCOMMON_NAME\tCAS\tFORMULA\tMZ_MONO\tMZ_AVERAGE\tMZ_[M+H]+\tMZ_[M-H]-\tKEGG_ID\tBIOCYC_ID\tINCHI\tLOCATION\tTAXONOMY\tIUPAC\n-HMDB00020\t"p-Hydroxyphenylacetic acid"\t156-38-7\tC8H8O3\t152.047348\t152.147\t153.0546244\t151.0400716\tC00642\t4-HYDROXYPHENYLACETATE\tInChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)\tRumen\t"Organic acids"\t"2-(4-hydroxyphenyl)acetic acid"\n-HMDB00033\tCarnosine\t305-84-0\tC9H14N4O3\t226.106583\t226.232\t227.1138594\t225.0993066\tC00386\tCARNOSINE\tInChI=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\tRumen\t"Amino acids and Amino Acid conjugates"\t"(2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid"\n-HMDB00039\t"Butyric acid"\t107-92-6\tC4H8O2\t88.052429\t88.105\t89.0597054\t87.0451526\tC00246\t"Not Available"\tInChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)\tRumen\t"Organic acids"\t"Butanoic acid"\n-HMDB00042\t"Acetic acid"\t64-19-7\tC2H4O2\t60.021130\t60.052\t61.0284064\t59.0138536\tC00033\tACET\tInChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)\tRumen\t"Organic acids"\t"acetic acid"\n-HMDB00060\t"Acetoacetic acid"\t541-50-4\tC4H6O3\t102.031693\t102.089\t103.0389694\t101.0244166\tC00164\t3-KETOBUTYRATE\tInChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)\tRumen\t"Organic acids"\t"3-oxobutanoic acid"\n-HMDB00097\tCholine\t62-49-7\tC5H14NO\t104.107536\t104.171\t105.1148124\t103.1002596\tC00114\tCPD-563\tInChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1\tRumen\t"Amino acids and Amino Acid conjugates"\t2-hydroxyethyl-trimethyl-ammonium\n-HMDB00108\tEthanol\t64-17-5\tC2H6O\t46.041866\t46.068\t47.0491424\t45.0345896\tC00469\tETOH\tInChI=1/C2H6O/c1-2-3/h3H,2H2,1H3\tRumen\tAlcohols\tethanol\n-HMDB00122\tD-Glucose\t50-99-7\tC6H12O6\t180.063385\t180.156\t181.0706614\t179.0561086\tC00031\tGLC\tInChI=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\tRumen\t"Carbohydrates and Carbohydrate conjugates"\t(3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol\n-HMDB00123\tGlycine\t56-40-6\tC2H5NO2\t75.032028\t75.067\t76.0393044\t74.0247516\tC00037\tGLY\tInChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)\tRumen\t"Amino acids and Amino Acid conjugates"\t"2-aminoacetic acid"\n-HMDB00131\tGlycerol\t56-81-5\tC3H8O3\t92.047340\t92.094\t93.0546164\t91.0400636\tC00116\tGLYCEROL\tInChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2\tRumen\tAlcohols\t1,2,3-Propanetriol\n-HMDB00134\t"Fumaric acid"\t110-17-8\tC4H4O4\t116.010956\t116.072\t117.0182324\t115.0036796\tC00122\tFUM\tInChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+\tRumen\t"Organic acids"\t"(E)-2-Butenedioic acid"\n-HMDB00142\t"Formic acid"\t64-18-6\tCH2O2\t46.005478\t46.025\t47.0127544\t44.9982016\tC00058\tFORMATE\tInChI=1/CH2O2/c2-1-3/h1H,(H,2,3)\tRumen\t"Organic acids"\t"Formic acid"\n-HMDB00143\tD-Galactose\t59-23-4\tC6H12O6\t180.063385\t180.156\t181.0706614\t179.0561086\tC00124\tGALACTOSE\tInChI=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\tRumen\t"Carbohydrates and Carbohydrate conjugates"\talpha-D-galactopyranose\n-HMDB00149\tEthanolamine\t141-43-5\tC2H7NO\t61.052765\t61.083\t62.0600414\t60.0454886\tC00189\tETHANOL-AMINE\tInChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2\tRumen\tAlcohols\t2-aminoethanol\n-HMDB00157\tHypoxanthine\t68-94-0\tC5H4N4O\t136.038513\t136.111\t137.0457894\t135.0312366\tC00262\tHYPOXANTHINE\tInChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)\tRumen\t"Nucleosides and Nucleoside conjugates"\t3,7-dihydropurin-6-one\n-HMDB00158\tL-Tyrosine\t60-18-4\tC9H11NO3\t181.073898\t181.189\t182.0811744\t180.0666216\tC00082\tTYR\tInChI=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\tRumen\t"Amino acids and Amino Acid conjugates"\t"2-amino-3-(4-hydroxyphenyl)-propanoic acid"\n-HMDB00159\tL-Phenylalanine\t63-91-2\tC9H11NO2\t165.078979\t165.189\t166.0862554\t164.0717026\tC00079\tPHE\tInChI=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\tRumen\t"Amino acids and Amino Acid conjugates"\t"2-amino-3-phenyl-propanoic acid"\n-HMDB00161\tL-Alanine\t56-41-7\tC3H7NO2\t89.047676\t89.093\t90.0549524\t88.0403996\tC00041\tL-ALPHA-ALANINE\tInChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1\tRumen\t"Amino acids and Amino A'..b'able"\tInChI=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\tRumen\t"Not Available"\t"Not Available"\n-HMDB13334\t9,12-Hexadecadienoylcarnitine\t"Not Available"\tC23H41NO4\t395.303558\t395.576\t396.3108344\t394.2962816\t"Not Available"\t"Not Available"\tInChI=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\tRumen\t"Not Available"\t"Not Available"\n-HMDB13462\tSM(d18:0/14:1(9Z)(OH))\t"Not Available"\tC37H73N2O7P\t688.515564\t688.958\t689.5228404\t687.5082876\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13463\tSM(d18:0/16:1(9Z)(OH))\t"Not Available"\tC39H77N2O7P\t716.546814\t717.012\t717.5540904\t715.5395376\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13464\tSM(d18:0/16:1(9Z))\t"Not Available"\tC39H79N2O6P\t702.567566\t703.028\t703.5748424\t701.5602896\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13465\tSM(d18:0/20:2(11Z,14Z))\t"Not Available"\tC43H83N2O6P\t754.598877\t755.103\t755.6061534\t753.5916006\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13466\tSM(d18:0/22:1(13Z)(OH))\t"Not Available"\tC45H89N2O7P\t800.640747\t801.171\t801.6480234\t799.6334706\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13467\tSM(d18:0/22:2(13Z,16Z)(OH))\t"Not Available"\tC45H87N2O7P\t798.625061\t799.155\t799.6323374\t797.6177846\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13468\tSM(d18:0/22:3(10Z,13Z,16Z))\t"Not Available"\tC45H85N2O6P\t780.614502\t781.140\t781.6217784\t779.6072256\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n-HMDB13469\tSM(d18:0/24:1(15Z)(OH))\t"Not Available"\tC47H93N2O7P\t828.672058\t829.224\t829.6793344\t827.6647816\tC00550\t"Not Available"\tInChI=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\tRumen\tLipids\t"Not Available"\n'