Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:06:07 UTC
Update Date2022-08-31 06:44:43 UTC
Metabolite IDMMDBc0018955
Metabolite Identification
Common NameBicycloalternarene 8
DescriptionBicycloalternarene 8 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Bicycloalternarene 8 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC21H32O5
Average Mass364.482
Monoisotopic Mass364.22497413
IUPAC Name3,4-dihydroxy-2-({2-hydroxy-5-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-2-methylcyclopentyl}methyl)cyclohex-2-en-1-one
Traditional Name3,4-dihydroxy-2-({2-hydroxy-5-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-2-methylcyclopentyl}methyl)cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]\C(C\C([H])=C(\C)C1CCC(C)(O)C1CC1=C(O)C(O)CCC1=O)=C(\C)CO
InChI Identifier
InChI=1S/C21H32O5/c1-13(12-22)5-4-6-14(2)15-9-10-21(3,26)17(15)11-16-18(23)7-8-19(24)20(16)25/h5-6,15,17,19,22,24-26H,4,7-12H2,1-3H3/b13-5+,14-6-
InChI KeyBCZAAGAISAGJPS-LSMSNJBFSA-N