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CHEBI:133808 - asperrubrol

ChEBI IDCHEBI:133808
ChEBI Nameasperrubrol
Stars
DefinitionA 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.
Last Modified2 November 2016
SubmitterJubra
DownloadsMolfile
FormulaC22H24O3
Net Charge0
Average Mass336.431
Monoisotopic Mass336.17254
SMILESCOC(=O)/C(C)=C(O)/C=C/C=C/C=C/C=C/C(C)=C/c1ccccc1
InChIInChI=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-
InChIKeySLSCKFUAPIQOND-BMJACRNQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger ATCC 1015 (ncbitaxon:380704) - PubMed (26132344)
Aspergillus niger (ncbitaxon:5061) mycelium (BTO:0001436) Article (Phytochemistry, 1974, 13(3), 637-642) 13 of 17 strains grown on a synthetic medium containing Zn2+ and Cd2+ in toxic concentrations and a high concentration of Mg2+ Strain: ATCC 9029
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
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 NumbersSources
Reaxys:28417609Reaxys
CAS:31635-03-7ChemIDplus
Citations