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1 <?xml version="1.0" encoding="UTF-8" ?><!DOCTYPE html><html lang="en"><head><meta charset="utf-8"><meta name="viewport" content="width=device-width, initial-scale=1.0"><meta name="description" content=""><meta name="author" content="INRA de Clermont-Ferrand"><title>Galaxy HMDB queries - All results</title><link rel="stylesheet" type="text/css" href="css.php" media="all"><link rel="stylesheet" type="text/css" href="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/style/simplePagination.css"/><!-- JavaScript --><script src="https://ajax.googleapis.com/ajax/libs/jquery/1.7.2/jquery.min.js"></script><script src="https://cdn.rawgit.com/fgiacomoni/galaxy_utils/master/scripts/jquery.simplePagination.js"></script><style type="text/css">body {padding-top: 70px}div.lm-table-warning { font-size: 1.4em; font-weight: bold; padding-right: 25px; color: #21536a; margin-left: 3px;}tr.green td {background-color: #eaf2d3; color: black;}tr.blank td {background-color: #9999CC; color: black;}table {font-family:'Trebuchet MS',Arial,Helvetica,sans-serif;width:100%;border-collapse:collapse;}table.detail, table.detail tr.parent, table.detail td, table.detail th, table.detail tr.category {border-collapse:collapse;border:1px solid #98bf21;}table.detail th {font-size: 1.2em;text-align: center;padding-top: 5px;padding-bottom: 10px;background-color: #a7c942;color: #ffffff;}td.ca {text-align:center;}footer { margin: 50px 0;}</style><script>function test(pageNumber){ var page="#page-id-"+pageNumber; $('.select').hide() ; $(page).show()}</script></head><body><div class="container"><div class="lm-table-warning">Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05</div><div id="detail_table_source" style="display:none"></div><p><div id="choose"></div><p><div id="ms_search_0" class="ms-search-table"></div><!-- HeadRows--><table id="detail_table" class="detail"><col style="width:30px;"><!-- Ids (m/z)--><col style="width:30px;"><!-- Mass (m/z)--><col style="width:120px;"><!-- Met name--><col style="width:50px;"><!-- Cpd ID--><col style="width:40px;"><!-- formula--><col style="width:60px;"><!-- cpd mw--><col style="width:50px;"><!-- adduct --><col style="width:20px;"><!-- adduct type--><col style="width:60px;"><!-- adduct mw--><col style="width:50px;"><!-- delta--><col style="width:120px;"><!-- INCHI--><col style="width:20;"><!-- logP--><thead><th>ID from input</th><th>Mass (m/z)</th><th>Metabolite_Name</th><th>Compound_ID</th><th>Formula</th><th>Compound MW (Da)</th><th>Adduct</th><th>Adduct type</th><th>Adduct MW (Da)</th><th>Delta (ppm)</th><th>InChI Identifier</th><th>Predicted LogP (ALOGPS)</th></thead><tbody class="select" id="page-id-1"><tr class="white"><td class="ca" >mz_00001</td><td id="1" class="ca" >175.01</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-{[5,6-dihydroxy-3-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149376" target="_blank" class="btn">HMDB0149376</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-({5,6-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149375" target="_blank" class="btn">HMDB0149375</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-hydroxy-3-({5-hydroxy-3-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)butanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149391" target="_blank" class="btn">HMDB0149391</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-{[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3-(sulfooxy)butanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149392" target="_blank" class="btn">HMDB0149392</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-({5,8-dihydroxy-4-oxo-3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)-3-hydroxybutanedioic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0149418" target="_blank" class="btn">HMDB0149418</a></td><td class="ca">C19H16O14S</td><td class="ca">500.026076369</td><td class="ca">M+2H+Na</td><td class="ca">+</td><td class="ca">175.009949</td><td class="ca">0</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00002</td><td id="2" class="ca" >238.19</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"(4Z,7Z)-Deca-4,7-dien-1-ol"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0163116" target="_blank" class="btn">HMDB0163116</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">CTK8I1689</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0187564" target="_blank" class="btn">HMDB0187564</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004043" target="_blank" class="btn">HMDB0004043</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">(S)-alpha-Terpineol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0036086" target="_blank" class="btn">HMDB0036086</a></td><td class="ca">C10H18O</td><td class="ca">154.135765198</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Eucalyptol</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0004472" target="_blank" class="btn">HMDB0004472</a></td><td class="ca">C10H18O</td><td class="ca">154.1357652</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">238.190875</td><td class="ca">4</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" >mz_00003</td><td id="3" class="ca" >420.16</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-O-hydroxy rosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060836" target="_blank" class="btn">HMDB0060836</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">N-Desmethyl-p-hydroxyrosiglitazone</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060838" target="_blank" class="btn">HMDB0060838</a></td><td class="ca">C17H17N3O4S</td><td class="ca">359.093976737</td><td class="ca">M+IsoProp+H</td><td class="ca">+</td><td class="ca">420.159317</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(5-carboxy-3-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0160148" target="_blank" class="btn">HMDB0160148</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(5-carboxy-4-methylpentanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0160149" target="_blank" class="btn">HMDB0160149</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0165020" target="_blank" class="btn">HMDB0165020</a></td><td class="ca">C13H20O10</td><td class="ca">336.105646844</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">420.160757</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00004</td><td id="4" class="ca" >780.32</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-5-yl]oxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0162081" target="_blank" class="btn">HMDB0162081</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"N-[(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)methyl]methoxycarboximidic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0031947" target="_blank" class="btn">HMDB0031947</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366717</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-{[4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-7-yl]oxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0162078" target="_blank" class="btn">HMDB0162078</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-{[4-(methoxymethyl)-5H,6H,7H-cyclopenta[c]pyridin-7-yl]methoxy}oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0162083" target="_blank" class="btn">HMDB0162083</a></td><td class="ca">C17H23NO8</td><td class="ca">369.142366705</td><td class="ca">2M+ACN+H</td><td class="ca">+</td><td class="ca">780.318556</td><td class="ca">2</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-[(9-hydroxy-16,17-dimethoxy-15-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-3-yl)oxy]oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0150342" target="_blank" class="btn">HMDB0150342</a></td><td class="ca">C33H44O16</td><td class="ca">696.262935337</td><td class="ca">M+IsoProp+Na+H</td><td class="ca">+</td><td class="ca">780.318045</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody><tbody class="select" id="page-id-2"><tr class="white"><td class="ca" >mz_00005</td><td id="5" class="ca" >956.25</td><td class="ca" colspan="10"></td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"2-{2,3,6-trihydroxy-5-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}-2-{2,3,4-trihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl}acetic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0041300" target="_blank" class="btn">HMDB0041300</a></td><td class="ca">C44H44O24</td><td class="ca">956.222252336</td><td class="ca">M+NH4-H2O</td><td class="ca">+</td><td class="ca">956.244952</td><td class="ca">5</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"3,4,5-trihydroxy-6-[2-(2-hydroxy-1-oxo-1H-phenalen-9-yl)phenoxy]oxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168193" target="_blank" class="btn">HMDB0168193</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[4-(2,3-dioxo-2,3-dihydro-1H-phenalen-4-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168231" target="_blank" class="btn">HMDB0168231</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-carbaldehyde"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0138858" target="_blank" class="btn">HMDB0138858</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="white"><td class="ca" colspan="2"></td><td class="ca">"6-[(2,3-dioxo-4-phenyl-2,3-dihydro-1H-phenalen-1-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0168237" target="_blank" class="btn">HMDB0168237</a></td><td class="ca">C25H20O9</td><td class="ca">464.110732224</td><td class="ca">2M+2H+3H2O</td><td class="ca">+</td><td class="ca">956.244584</td><td class="ca">6</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" >mz_00006</td><td id="6" class="ca" >1100.45</td><td class="ca" colspan="10"></td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">Npc</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0060499" target="_blank" class="btn">HMDB0060499</a></td><td class="ca">C28H30N4O6</td><td class="ca">518.216534712</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.448834</td><td class="ca">1</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-3,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158990" target="_blank" class="btn">HMDB0158990</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-3,9-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158993" target="_blank" class="btn">HMDB0158993</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-8,9-dihydroxy-2-(hydroxymethyl)-15-methyl-5-oxo-16-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0157972" target="_blank" class="btn">HMDB0157972</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr><tr class="green"><td class="ca" colspan="2"></td><td class="ca">"4-[(2S,15R)-3,16-dihydroxy-15-(hydroxymethyl)-2-methyl-5-oxo-9-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid"</td><td class="ca"><a href="http://www.hmdb.ca/metabolites/HMDB0158992" target="_blank" class="btn">HMDB0158992</a></td><td class="ca">C24H38O10S</td><td class="ca">518.218568598</td><td class="ca">2M+ACN+Na</td><td class="ca">+</td><td class="ca">1100.452902</td><td class="ca">3</td><td class="ca">NONEDATA</td><td class="ca">NONEDATA</td></tr></tbody></table></div><div class="container"><hr><footer><div class="row"> <div class="col-lg-12"><p>Copyright © INRA, N Paulhe, F Giacomoni 2014 </p> </div> </div> </footer></div><script language="javascript">$(function() {$('#choose').pagination({items: 2,itemsOnPage: 1,currentPage: 1,onInit: function () { test(1); },cssStyle: 'light-theme',onPageClick: function(pageNumber){test(pageNumber)}}).pagination('redraw');});</script></body></html> |
