Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:11:18 UTC
Update Date2022-08-31 06:44:53 UTC
Metabolite IDMMDBc0019073
Metabolite Identification
Common NameProbotryane-4beta,9beta-diol
Description4beta-hydroxyprobotryane belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 4beta-hydroxyprobotryane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
4b-HydroxyprobotryaneGenerator
4Β-hydroxyprobotryaneGenerator
Molecular FormulaC15H26O2
Average Mass238.371
Monoisotopic Mass238.193280077
IUPAC Name(1S,4S,7R,8S,10R,11R)-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecane-8,11-diol
Traditional Name(1S,4S,7R,8S,10R,11R)-4,6,6,10-tetramethyltricyclo[5.3.1.0^{4,11}]undecane-8,11-diol
CAS Registry NumberNot Available
SMILES
[H][C@]12CC[C@@]3(C)CC(C)(C)[C@]([H])([C@@]([H])(O)C[C@@]1([H])C)[C@]23O
InChI Identifier
InChI=1S/C15H26O2/c1-9-7-11(16)12-13(2,3)8-14(4)6-5-10(9)15(12,14)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15-/m1/s1
InChI KeyXQNFHOWLZXWUQN-PIHSVORRSA-N