Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:43:30 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055102
Metabolite Identification
Common Name1-deoxy-11beta-hydroxypentalenate
Description1-deoxy-11beta-hydroxypentalenate belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton. Based on a literature review very few articles have been published on 1-deoxy-11beta-hydroxypentalenate.
Structure
Synonyms
ValueSource
1-Deoxy-11b-hydroxypentalenateGenerator
1-Deoxy-11b-hydroxypentalenic acidGenerator
1-Deoxy-11beta-hydroxypentalenic acidGenerator
1-Deoxy-11β-hydroxypentalenateGenerator
1-Deoxy-11β-hydroxypentalenic acidGenerator
Molecular FormulaC15H21O3
Average Mass249.331
Monoisotopic Mass249.149618116
IUPAC Name(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylate
Traditional Name(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)C[C@@]2([H])C(=C[C@]3([H])CC(C)(C)C[C@]23[C@]1([H])C)C([O-])=O
InChI Identifier
InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1
InChI KeyIZHNAGBQRXWHMT-QLLAZOAUSA-M