CHEBI:188308 - Quercetin 3-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 Quercetin 3-glucuronide-3'-sulfate
ChEBI ID CHEBI:188308
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H18O16S
Net Charge 0
Average Mass 558.420
Monoisotopic Mass 558.03156
InChI InChI=1S/C21H18O16S/c22-7-4-9(24)12-11(5-7)34-17(6-1-2-8(23)10(3-6)37-38(31,32)33)18(13(12)25)35-21-16(28)14(26)15(27)19(36-21)20(29)30/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)/t14?,15-,16?,19-,21+/m0/s1
InChIKey BHFKPZSIVFOJEX-ROQVLGAUSA-N
SMILES S(OC=1C=C(C=2OC=3C(C(=O)C2O[C@@H]4O[C@@H]([C@@H](O)C(O)C4O)C(O)=O)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Quercetin 3-glucuronide-3'-sulfate (CHEBI:188308) is a flavonoids (CHEBI:72544)
Quercetin 3-glucuronide-3'-sulfate (CHEBI:188308) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name
(2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-sulooxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual Xrefs Databases
24844997 ChemSpider
LMPK12112277 LIPID MAPS
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