Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:27:19 UTC
Update Date2022-08-31 06:43:37 UTC
Metabolite IDMMDBc0018219
Metabolite Identification
Common NameCitreobenzofuran B
DescriptionCitreobenzofuran B belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Citreobenzofuran B is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC15H18O3
Average Mass246.306
Monoisotopic Mass246.12559444
IUPAC Name(8R,9R)-3-(hydroxymethyl)-5,9-dimethyl-6H,7H,8H,9H-naphtho[1,2-b]furan-8-ol
Traditional Name(8R,9R)-3-(hydroxymethyl)-5,9-dimethyl-6H,7H,8H,9H-naphtho[1,2-b]furan-8-ol
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)CCC2=C(C3=C(C=C2C)C(CO)=CO3)[C@@]1([H])C
InChI Identifier
InChI=1S/C15H18O3/c1-8-5-12-10(6-16)7-18-15(12)14-9(2)13(17)4-3-11(8)14/h5,7,9,13,16-17H,3-4,6H2,1-2H3/t9-,13+/m0/s1
InChI KeyKFNIOOQVUNXCSG-TVQRCGJNSA-N