CHEBI:187121 - Kaempferide 5-glucoside-7-glucuronide

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Kaempferide 5-glucoside-7-glucuronide
ChEBI ID CHEBI:187121
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H30O17
Net Charge 0
Average Mass 638.531
Monoisotopic Mass 638.14830
InChI InChI=1S/C28H30O17/c1-40-10-4-2-9(3-5-10)24-20(34)17(31)15-12(42-24)6-11(41-27-23(37)19(33)21(35)25(45-27)26(38)39)7-13(15)43-28-22(36)18(32)16(30)14(8-29)44-28/h2-7,14,16,18-19,21-23,25,27-30,32-37H,8H2,1H3,(H,38,39)/t14?,16-,18+,19+,21+,22?,23?,25?,27-,28-/m1/s1
InChIKey FBOLUQCMQZDDDO-GFHQIKDCSA-N
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)C(O)=O)=CC=4OC(=C(O)C(=O)C24)C5=CC=C(OC)C=C5)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Kaempferide 5-glucoside-7-glucuronide (CHEBI:187121) is a flavonoids (CHEBI:72544)
Kaempferide 5-glucoside-7-glucuronide (CHEBI:187121) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
(3S,4S,6S)-3,4,5-trihydroxy-6-[3-hydroxy-2-(4-methoxyphenyl)-4-oxo-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxane-2-carboxylic acid
Manual Xrefs Databases
24843593 ChemSpider
LMPK12110555 LIPID MAPS
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