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CHEBI:80029 - epothilone C

ChEBI IDCHEBI:80029
ChEBI Nameepothilone C
Stars
DefinitionAn epothilone that is 1-oxacyclohexadec-13-ene-2,6-dione which is substituted by hydroxy groups at positions 4 and 9, methyl groups at positions 5, 5, 7, and 9, and by a (1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl group at position 16 (the 4S,7R,8S,9S,13Z,16S stereoisomer).
Last Modified3 August 2020
DownloadsMolfile
FormulaC26H39NO5S
Net Charge0
Average Mass477.667
Monoisotopic Mass477.25489
SMILES[H][C@@]1(/C(C)=C/c2csc(C)n2)C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKeyBEFZAMRWPCMWFJ-QJKGZULSSA-N
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
epothilone C (CHEBI:80029) is a epothilone (CHEBI:60831)
IUPAC Name 
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]oxacyclohexadec-13-ene-2,6-dione
UniProt Name  Source
epothilone CUniProt
Manual XrefsDatabases
C15694KEGG COMPOUND
C00028252KNApSAcK
Registry NumbersSources
Reaxys:7606856Reaxys
Citations