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CHEBI:188308 - Quercetin 3-glucuronide-3'-sulfate

ChEBI IDCHEBI:188308
ChEBI NameQuercetin 3-glucuronide-3'-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H18O16S
Net Charge0
Average Mass558.426
Monoisotopic Mass558.03156
SMILESO=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(OS(=O)(=O)O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O
InChIInChI=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
InChIKeyBHFKPZSIVFOJEX-ROQVLGAUSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
LMPK12112277LIPID MAPS
24844997ChemSpider