CHEBI:133808 - asperrubrol

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ChEBI Name asperrubrol
ChEBI ID CHEBI:133808
Definition A methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Julian Brandl
Supplier Information
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Formula C22H24O3
Net Charge 0
Average Mass 336.425
Monoisotopic Mass 336.17254
InChI InChI=1S/C22H24O3/c1-18(17-20-14-10-8-11-15-20)13-9-6-4-5-7-12-16-21(23)19(2)22(24)25-3/h4-17,23H,1-3H3/b6-4+,7-5+,13-9+,16-12+,18-17+,21-19-
InChIKey SLSCKFUAPIQOND-BMJACRNQSA-N
SMILES C=1C=CC=CC1/C=C(/C=C/C=C/C=C/C=C/C(=C(/C(=O)OC)\C)/O)\C
Metabolite of Species Details
Aspergillus niger ATCC 1015 (NCBI:txid380704) See: PubMed
Aspergillus niger (NCBI:txid5061) Found in mycelium (BTO:0001436). 13 of 17 strains grown on a synthetic medium containing Zn2+ and Cd2+ in toxic concentrations and a high concentration of Mg2+ of strain ATCC 9029 See: Phytochemistry, 1974, 13(3), 637-642
Roles Classification
Biological Role(s): Aspergillus metabolite
Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
View more via ChEBI Ontology
ChEBI Ontology
Outgoing asperrubrol (CHEBI:133808) has role Aspergillus metabolite (CHEBI:76956)
asperrubrol (CHEBI:133808) is a enoate ester (CHEBI:51702)
asperrubrol (CHEBI:133808) is a enol (CHEBI:33823)
asperrubrol (CHEBI:133808) is a methyl ester (CHEBI:25248)
IUPAC Name
methyl (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoate
Registry Numbers Types Sources
28417609 Reaxys Registry Number Reaxys
31635-03-7 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
26132344 PubMed citation Europe PMC
Last Modified
02 November 2016