2'-O-methylphaseollinisoflavan (CHEBI:85117)

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ChEBI Name	2'-O-methylphaseollinisoflavan

ChEBI ID	CHEBI:85117

ChEBI ASCII Name	2'-O-methylphaseollinisoflavan

Definition	A methoxyisoflavan that is the 2'-O-methyl derivative of (−)-phaseollinisoflavan.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C21H22O4

Net Charge

Average Mass

338.39700

Monoisotopic Mass

338.15181

InChI

InChI=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

InChIKey

CSEWDTXNCZLZIW-AWEZNQCLSA-N

SMILES

COc1c(ccc2OC(C)(C)C=Cc12)[C@@H]1COc2cc(O)ccc2C1

Metabolite of Species	Details
Centella asiatica (NCBI:txid48106)	See: DOI

Roles Classification
Biological Role(s):	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	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

Registry Number	Type	Source
7941117	Reaxys Registry Number	Reaxys

Last Modified

07 July 2015