aculene D (CHEBI:155910)

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ChEBI Name	aculene D

ChEBI ID	CHEBI:155910

Definition	A sesquiterpenoid that is (3aR)-4,7,8,8a-tetrahydroazulen-1(3aH)-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.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Kristian Axelsen

Supplier Information

Download	Molfile XML SDF

Formula

C14H20O2

Net Charge

Average Mass

220.312

Monoisotopic Mass

220.14633

InChI

InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12+,14-/m1/s1

InChIKey

IIQOUDJDCRTCJY-MBNYWOFBSA-N

SMILES

[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)O

Metabolite of Species	Details
Penicillium sp. SCS-KFD08 (NCBI:txid1808020)	Found in cell suspension culture (BTO:0000221). See: PubMed
Aspergillus aculeatus (NCBI:txid5053)	Found in cell suspension culture (BTO:0000221). See: PubMed

Roles Classification
Biological Role(s):	Aspergillus metabolite Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus . Penicillium metabolite Any fungal metabolite produced during a metabolic reaction in Penicillium. marine metabolite Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.

ChEBI Ontology
Outgoing	aculene D (CHEBI:155910) has role Aspergillus metabolite (CHEBI:76956) aculene D (CHEBI:155910) has role Penicillium metabolite (CHEBI:76964) aculene D (CHEBI:155910) has role marine metabolite (CHEBI:76507) aculene D (CHEBI:155910) is a carbobicyclic compound (CHEBI:36785) aculene D (CHEBI:155910) is a secondary alcohol (CHEBI:35681) aculene D (CHEBI:155910) is a sesquiterpenoid (CHEBI:26658)

Incoming	aculene B (CHEBI:156056) has functional parent aculene D (CHEBI:155910)

IUPAC Name

(3aR,8S,8aR)-3-ethyl-8-hydroxy-6,8a-dimethyl-4,7,8,8a-tetrahydroazulen-1(3aH)-one

Synonym	Source
aculene D	UniProt

Last Modified

03 July 2020