EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:71657 - versiconol acetate

ChEBI IDCHEBI:71657
ChEBI Nameversiconol acetate
Stars
DefinitionAn acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin.
Last Modified14 June 2016
SubmitterSteve
DownloadsMolfile
FormulaC20H18O9
Net Charge0
Average Mass402.355
Monoisotopic Mass402.09508
SMILESCC(=O)OCCC(CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3
InChIKeyBWYUKBCRHDFWFF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus parasiticus (ncbitaxon:5067) - PubMed (15184162)
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
versiconol acetate (CHEBI:71657) has role Aspergillus metabolite (CHEBI:76956)
versiconol acetate (CHEBI:71657) is a acetate ester (CHEBI:47622)
versiconol acetate (CHEBI:71657) is a polyphenol (CHEBI:26195)
versiconol acetate (CHEBI:71657) is a tetrahydroxyanthraquinone (CHEBI:37496)
versiconol acetate (CHEBI:71657) is conjugate acid of versiconol acetate(1−) (CHEBI:71636)
Incoming Relation(s)
(3S)-versiconol acetate (CHEBI:72681) is a versiconol acetate (CHEBI:71657)
versiconol acetate(1−) (CHEBI:71636) is conjugate base of versiconol acetate (CHEBI:71657)
IUPAC Name 
4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate
Manual XrefsDatabases
CPD-10172MetaCyc
Registry NumbersSources
Reaxys:2067482Reaxys
CAS:70979-72-5ChemIDplus
Citations