CHEBI:169307 - Gossypetin 8-glucuronide-3-sulfate

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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 Gossypetin 8-glucuronide-3-sulfate
ChEBI ID CHEBI:169307
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H18O17S
Net Charge 0
Average Mass 574.420
Monoisotopic Mass 574.02647
InChI InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)/t12-,13-,14?,19?,21+/m0/s1
InChIKey HUZYIABAGFALTN-LFPOBHQBSA-N
SMILES S(OC=1C(=O)C2=C(OC1C3=CC(O)=C(O)C=C3)C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)C(O)=O)=C(O)C=C2O)(O)(=O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Gossypetin 8-glucuronide-3-sulfate (CHEBI:169307) is a flavonoids (CHEBI:72544)
Gossypetin 8-glucuronide-3-sulfate (CHEBI:169307) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
(3S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-sulooxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
24845751 ChemSpider
LMPK12113221 LIPID MAPS
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