Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:28:17 UTC
Update Date2022-08-31 06:43:41 UTC
Metabolite IDMMDBc0018243
Metabolite Identification
Common NamePestaloficiol D
DescriptionPestaloficiol D belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Pestaloficiol D is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC16H24O5
Average Mass296.363
Monoisotopic Mass296.162373873
IUPAC Name(3'R,6S,7R,8R)-6,7-dihydroxy-3'-(2-hydroxypropan-2-yl)-2,2-dimethyl-2,3,4,5,6,7-hexahydrospiro[1-benzopyran-8,1'-cyclopropane]-4-one
Traditional Name(3'R,6S,7R,8R)-6,7-dihydroxy-3'-(2-hydroxypropan-2-yl)-2,2-dimethyl-3,5,6,7-tetrahydrospiro[1-benzopyran-8,1'-cyclopropane]-4-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(C[C@@]11C2=C(C[C@]([H])(O)[C@]1([H])O)C(=O)CC(C)(C)O2)C(C)(C)O
InChI Identifier
InChI=1S/C16H24O5/c1-14(2)6-10(18)8-5-9(17)12(19)16(13(8)21-14)7-11(16)15(3,4)20/h9,11-12,17,19-20H,5-7H2,1-4H3/t9-,11-,12-,16+/m0/s1
InChI KeyUBYATBJSFPEGMT-KHMNTURCSA-N