Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:57:23 UTC
Update Date2022-08-31 06:44:30 UTC
Metabolite IDMMDBc0018792
Metabolite Identification
Common NameAculene B
DescriptionAculene B belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Aculene B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Aculene B.
Structure
Synonyms
ValueSource
(3AR,4S,8ar)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylateChEBI
(3AR,4S,8ar)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylic acidGenerator
Molecular FormulaC19H27NO3
Average Mass317.429
Monoisotopic Mass317.199093733
IUPAC Name(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5,8,8a-hexahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate
Traditional Name(3aR,4S,8aR)-1-ethyl-3a,6-dimethyl-3-oxo-4,5,8,8a-tetrahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@]1(CCCN1)C(=O)O[C@@]1([H])CC(C)=CC[C@]2([H])C(CC)=CC(=O)[C@@]12C
InChI Identifier
InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/t14-,15+,17+,19+/m1/s1
InChI KeyDLPUOZGNMZKXKB-YEWFCNIMSA-N