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CHEBI:220600 - 9-Oxoepothilone D

ChEBI IDCHEBI:220600
ChEBI Name9-Oxoepothilone D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H39NO6S
Net Charge0
Average Mass505.677
Monoisotopic Mass505.24981
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C(=O)CC1
InChIInChI=1S/C27H39NO6S/c1-15-8-10-21(29)17(3)25(32)18(4)26(33)27(6,7)23(30)13-24(31)34-22(11-9-15)16(2)12-20-14-35-19(5)28-20/h9,12,14,17-18,22-23,25,30,32H,8,10-11,13H2,1-7H3/b15-9-,16-12+/t17-,18+,22-,23-,25-/m0/s1
InChIKeyVFLSVROIWGPRPN-BFVWCIFVSA-N
Species of MetaboliteComponentSourceComments
Myxococcus xanthus (ncbitaxon:34) - PubMed (15895525)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
9-Oxoepothilone D (CHEBI:220600) is a epothilone (CHEBI:60831)
IUPAC Name 
(4S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6,10-trione
Manual XrefsDatabases
9366445ChemSpider