EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:215859 - Dothideomycetone A

ChEBI IDCHEBI:215859
ChEBI NameDothideomycetone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O7
Net Charge0
Average Mass452.588
Monoisotopic Mass452.27740
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1CC(CC(=O)[C@H]2[C@H](C)CCC[C@@H]2O)=C(C)C(=O)[C@@]1(C)O
InChIInChI=1S/C25H40O7/c1-7-13(2)22(28)16(5)24(30)32-20-12-17(15(4)23(29)25(20,6)31)11-19(27)21-14(3)9-8-10-18(21)26/h13-14,16,18,20-22,26,28,31H,7-12H2,1-6H3/t13-,14+,16+,18-,20-,21-,22+,25-/m0/s1
InChIKeyYRAPWMYACXYABW-ZEXAJZPYSA-N
ChEBI Ontology
Outgoing Relation(s)
Dothideomycetone A (CHEBI:215859) is a cyclohexanols (CHEBI:23480)
IUPAC Name 
[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
Manual XrefsDatabases
58127348ChemSpider