EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208642 - Dothideomycetide A

ChEBI IDCHEBI:208642
ChEBI NameDothideomycetide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H34O7
Net Charge0
Average Mass446.540
Monoisotopic Mass446.23045
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@@]1(C)C(=O)c2c(cc(O)c3c2CCC[C@H]3C)C(C)(O)C1=O
InChIInChI=1S/C25H34O7/c1-7-12(2)20(27)14(4)22(29)32-25(6)21(28)19-15-10-8-9-13(3)18(15)17(26)11-16(19)24(5,31)23(25)30/h11-14,20,26-27,31H,7-10H2,1-6H3/t12-,13+,14+,20+,24?,25-/m0/s1
InChIKeyPHZTWQVIBIBVMW-KMDRFBGRSA-N
Roles Classification
Biological Role:
xenobiotic  A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
ChEBI Ontology
Outgoing Relation(s)
Dothideomycetide A (CHEBI:208642) is a phenanthrol (CHEBI:25962)
IUPAC Name 
[(3S,8R)-1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxo-5,6,7,8-tetrahydrophenanthren-3-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
Manual XrefsDatabases
58127349ChemSpider