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CHEBI:167978 - Isovolubilin

ChEBI IDCHEBI:167978
ChEBI NameIsovolubilin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H24O9
Net Charge0
Average Mass444.436
Monoisotopic Mass444.14203
SMILES[H][C@@]1(c2c(OC)cc3occ(-c4ccc(OC)cc4)c(=O)c3c2O)OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C23H24O9/c1-10-18(24)21(27)22(28)23(32-10)17-14(30-3)8-15-16(20(17)26)19(25)13(9-31-15)11-4-6-12(29-2)7-5-11/h4-10,18,21-24,26-28H,1-3H3/t10?,18-,21-,22?,23-/m0/s1
InChIKeyMUVXOBQROCNFJU-OHDPDHAWSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Isovolubilin (CHEBI:167978) is a C-glycosyl compound (CHEBI:20857)
Isovolubilin (CHEBI:167978) is a isoflavonoid (CHEBI:50753)
IUPAC Name 
5-hydroxy-7-methoxy-3-(4-methoxyphenyl)-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Manual XrefsDatabases
LMPK12050354LIPID MAPS
24842845ChemSpider