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CHEBI:156057 - aculene A

ChEBI IDCHEBI:156057
ChEBI Nameaculene A
Stars
DefinitionA carboxylic ester resulting from the formal condensation of the hydroxy group of aculene C with the carboxylic acid group of L-proline. It is a sesquiterpenoid isolated from the fungus Aspergillus aculeatus.
Last Modified3 July 2020
SubmitterAdnan
DownloadsMolfile
FormulaC19H25NO3
Net Charge0
Average Mass315.413
Monoisotopic Mass315.18344
SMILESCCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H25NO3/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/h7-8,11,15,17,20H,4-6,9-10H2,1-3H3/t15-,17-,19-/m0/s1
InChIKeyLOOAMPJDSIVZQC-IEZWGBDMSA-N
Species of MetaboliteComponentSourceComments
Aspergillus aculeatus (ncbitaxon:5053) cell suspension culture (BTO:0000221) PubMed (25068785)
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
aculene A (CHEBI:156057) has functional parent aculene C (CHEBI:155912)
aculene A (CHEBI:156057) has role Aspergillus metabolite (CHEBI:76956)
aculene A (CHEBI:156057) is a L-proline derivative (CHEBI:84186)
aculene A (CHEBI:156057) is a carbobicyclic compound (CHEBI:36785)
aculene A (CHEBI:156057) is a carboxylic ester (CHEBI:33308)
aculene A (CHEBI:156057) is a sesquiterpenoid (CHEBI:26658)
aculene A (CHEBI:156057) is conjugate base of aculene A(1+) (CHEBI:155914)
Incoming Relation(s)
aculene A(1+) (CHEBI:155914) is conjugate acid of aculene A (CHEBI:156057)
IUPAC Name 
(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5-tetrahydroazulen-4-yl L-prolinate
Synonym  Source
(3aR,4S)-1-ethyl-3a,6-dimethyl-3-oxo-3,3a,4,5-tetrahydroazulen-4-yl (2S)-pyrrolidine-2-carboxylateIUPAC
Citations