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CHEBI:186421 - Orientin 7-O-sulfate

ChEBI IDCHEBI:186421
ChEBI NameOrientin 7-O-sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H20O14S
Net Charge0
Average Mass528.444
Monoisotopic Mass528.05738
SMILES[H][C@@]1(c2c(OS(=O)(=O)O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C21H20O14S/c22-6-14-17(27)18(28)19(29)21(34-14)16-13(35-36(30,31)32)5-11(26)15-10(25)4-12(33-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-24,26-29H,6H2,(H,30,31,32)/t14?,17-,18+,19?,21+/m1/s1
InChIKeyLPBOXONDWRTDPQ-SZSUEBNWSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Orientin 7-O-sulfate (CHEBI:186421) is a C-glycosyl compound (CHEBI:20857)
Orientin 7-O-sulfate (CHEBI:186421) is a flavonoids (CHEBI:72544)
IUPAC Name 
[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl] hydrogen sulate
Manual XrefsDatabases
24843570ChemSpider
LMPK12110532LIPID MAPS