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CHEBI:230654 - (2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

ChEBI IDCHEBI:230654
ChEBI Name(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H18O16S
Net Charge0
Average Mass558.426
Monoisotopic Mass558.03156
SMILESO=C(O)C1OC(Oc2cc(O)cc3oc(-c4ccc(O)c(O)c4)c(OS(=O)(=O)O)c(=O)c23)C(O)C(O)C1O
InChIInChI=1S/C21H18O16S/c22-7-4-10-12(11(5-7)35-21-16(28)14(26)15(27)19(36-21)20(29)30)13(25)18(37-38(31,32)33)17(34-10)6-1-2-8(23)9(24)3-6/h1-5,14-16,19,21-24,26-28H,(H,29,30)(H,31,32,33)
InChIKeyMUNIKFQDCPCQCR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
ChEBI Ontology
Outgoing Relation(s)
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:230654) is a flavonoids (CHEBI:72544)
(2S,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulfooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CHEBI:230654) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3-sulooxychromen-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
HMDB0260130HMDB