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CHEBI:200353 - Epothilone C9

ChEBI IDCHEBI:200353
ChEBI NameEpothilone C9
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H39NO6S
Net Charge0
Average Mass493.666
Monoisotopic Mass493.24981
SMILESCc1nc(/C=C(\CO)[C@@H]2C/C=C\CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1
InChIInChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16?,17-,21+,22+,24+/m1/s1
InChIKeyRPXWIALRKLAACL-XLTXCLDISA-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 C9 (CHEBI:200353) is a epothilone (CHEBI:60831)
IUPAC Name 
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
Manual XrefsDatabases
78436148ChemSpider