EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:72681 - (3S)-versiconol acetate

ChEBI IDCHEBI:72681
ChEBI Name(3S)-versiconol acetate
Stars
ASCII Name(3S)-versiconol acetate
DefinitionAn optically active form of versiconol acetate having 3S-configuration.
Last Modified1 March 2013
SubmitterSteve
DownloadsMolfile
FormulaC20H18O9
Net Charge0
Average Mass402.355
Monoisotopic Mass402.09508
SMILESCC(=O)OCC[C@H](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/t9-/m1/s1
InChIKeyBWYUKBCRHDFWFF-SECBINFHSA-N
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
(3S)-versiconol acetate (CHEBI:72681) is a versiconol acetate (CHEBI:71657)
IUPAC Name 
(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetate