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CHEBI:155912 - aculene C

ChEBI IDCHEBI:155912
ChEBI Nameaculene C
Stars
DefinitionA sesquiterpenoid that is 8,8a-dihydroazulen-1(7H)-one substituted by an ethyl, methyl, hydroxy and methyl groups at positions 3, 6, 8S, and 8aR, respectively. It is a fungal metabolite isolated from Penicillium sp. SCS-KFD08 and Aspergillus aculeatus.
Last Modified3 July 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC14H18O2
Net Charge0
Average Mass218.296
Monoisotopic Mass218.13068
SMILESCCC1=CC(=O)[C@]2(C)C1=CC=C(C)C[C@@H]2O
InChIInChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1
InChIKeyUCCFSWQSMDQYHO-GXTWGEPZSA-N
Species of MetaboliteComponentSourceComments
Aspergillus aculeatus (ncbitaxon:5053) cell suspension culture (BTO:0000221) PubMed (25547729)
Penicillium sp. SCS-KFD08 (ncbitaxon:1808020) cell suspension culture (BTO:0000221) PubMed (27709333)
Roles Classification
Biological Roles:
Penicillium metabolite  Any fungal metabolite produced during a metabolic reaction in Penicillium.
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
aculene C (CHEBI:155912) has role Aspergillus metabolite (CHEBI:76956)
aculene C (CHEBI:155912) has role Penicillium metabolite (CHEBI:76964)
aculene C (CHEBI:155912) has role marine metabolite (CHEBI:76507)
aculene C (CHEBI:155912) is a carbobicyclic compound (CHEBI:36785)
aculene C (CHEBI:155912) is a secondary alcohol (CHEBI:35681)
aculene C (CHEBI:155912) is a sesquiterpenoid (CHEBI:26658)
Incoming Relation(s)
aculene A (CHEBI:156057) has functional parent aculene C (CHEBI:155912)
IUPAC Name 
(8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-8,8a-dihydroazulen-1(7H)-one
UniProt Name  Source
aculene CUniProt
Citations