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CHEBI:190103 - Orobol 8-C-(6''-acetylglucoside)

ChEBI IDCHEBI:190103
ChEBI NameOrobol 8-C-(6''-acetylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H22O12
Net Charge0
Average Mass490.417
Monoisotopic Mass490.11113
SMILES[H][C@@]1(c2c(O)cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc23)OC(COC(C)=O)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C23H22O12/c1-8(24)33-7-15-19(30)20(31)21(32)23(35-15)17-14(28)5-13(27)16-18(29)10(6-34-22(16)17)9-2-3-11(25)12(26)4-9/h2-6,15,19-21,23,25-28,30-32H,7H2,1H3/t15?,19-,20+,21?,23+/m1/s1
InChIKeyPPCJHDPUVJLYLC-GXPNYAOHSA-N
Species of MetaboliteComponentSourceComments
Brassica napus (ncbitaxon:3708) flower (BTO:0000469) MetaboLights (MTBLS3950)
ChEBI Ontology
Outgoing Relation(s)
Orobol 8-C-(6''-acetylglucoside) (CHEBI:190103) is a C-glycosyl compound (CHEBI:20857)
Orobol 8-C-(6''-acetylglucoside) (CHEBI:190103) is a isoflavonoid (CHEBI:50753)
IUPAC Name 
[(3S,4R,6S)-6-[3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Manual XrefsDatabases
24842788ChemSpider
LMPK12050232LIPID MAPS