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CHEBI:197914 - Epothilone C4

ChEBI IDCHEBI:197914
ChEBI NameEpothilone C4
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H37NO5S
Net Charge0
Average Mass463.640
Monoisotopic Mass463.23924
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCC[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3/b10-8-,16-13+/t17-,20+,21+,22+/m1/s1
InChIKeyBQWMEQIBCWMVHJ-KBOCJPGHSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (11473410)
ChEBI Ontology
Outgoing Relation(s)
Epothilone C4 (CHEBI:197914) is a macrolide (CHEBI:25106)
IUPAC Name 
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
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