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CHEBI:85117 - 2'-O-methylphaseollinisoflavan

ChEBI IDCHEBI:85117
ChEBI Name2'-O-methylphaseollinisoflavan
Stars
ASCII Name2'-O-methylphaseollinisoflavan
DefinitionA methoxyisoflavan that is the 2'-O-methyl derivative of (−)-phaseollinisoflavan.
Last Modified7 July 2015
Submitternamrata
DownloadsMolfile
FormulaC21H22O4
Net Charge0
Average Mass338.403
Monoisotopic Mass338.15181
SMILESCOc1c([C@@H]2COc3cc(O)ccc3C2)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1
InChIKeyCSEWDTXNCZLZIW-AWEZNQCLSA-N
Species of MetaboliteComponentSourceComments
Centella asiatica (ncbitaxon:48106) - DOI (10.1007/s11816-015-0350-y)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
2'-O-methylphaseollinisoflavan (CHEBI:85117) has functional parent (−)-phaseollinisoflavan (CHEBI:109)
2'-O-methylphaseollinisoflavan (CHEBI:85117) has role plant metabolite (CHEBI:76924)
2'-O-methylphaseollinisoflavan (CHEBI:85117) is a hydroxyisoflavans (CHEBI:76250)
2'-O-methylphaseollinisoflavan (CHEBI:85117) is a methoxyisoflavan (CHEBI:77002)
IUPAC Name 
(3R)-5'-methoxy-2',2'-dimethyl-3,4-dihydro-2H,2'H-[3,6'-bi-1-benzopyran]-7-ol
Manual XrefsDatabases
HMDB0034412HMDB
Registry NumbersSources
Reaxys:7941117Reaxys