Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 21:24:28 UTC
Update Date2022-08-31 06:20:43 UTC
Metabolite IDMMDBc0003313
Metabolite Identification
Common NameBCA 8
DescriptionBCA 8 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on BCA 8.
Structure
SynonymsNot Available
Molecular FormulaC21H30O5
Average Mass362.466
Monoisotopic Mass362.209324066
IUPAC Name3,4-dihydroxy-2-({5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl}methyl)cyclohex-2-en-1-one
Traditional Name3,4-dihydroxy-2-({5-hydroxy-2-[(2Z,5E)-7-hydroxy-6-methylhepta-2,5-dien-2-yl]-5-methylcyclopent-2-en-1-yl}methyl)cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]\C(C\C([H])=C(\C)C1=CCC(C)(O)C1CC1=C(O)C(O)CCC1=O)=C(\C)CO
InChI Identifier
InChI=1S/C21H30O5/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/h5-6,9,17,19,22,24-26H,4,7-8,10-12H2,1-3H3/b13-5+,14-6-
InChI KeyQRYXQJUTSISTPF-LSMSNJBFSA-N