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CHEBI:202557 - Epothilone A9

ChEBI IDCHEBI:202557
ChEBI NameEpothilone A9
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H39NO7S
Net Charge0
Average Mass509.665
Monoisotopic Mass509.24472
SMILESCc1nc(/C=C(\CO)[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO7S/c1-14-7-6-8-19-21(33-19)10-20(17(12-28)9-18-13-35-16(3)27-18)34-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20-,21-,22-,24-/m0/s1
InChIKeyXSZHNNYJIPRFJZ-MSYOXSAWSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (11473410)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
Epothilone A9 (CHEBI:202557) is a epothilone (CHEBI:60831)
IUPAC Name 
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Manual XrefsDatabases
9267569ChemSpider