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CHEBI:203777 - Epothilone C3

ChEBI IDCHEBI:203777
ChEBI NameEpothilone C3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H37NO5S
Net Charge0
Average Mass463.640
Monoisotopic Mass463.23924
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)CC(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H37NO5S/c1-16-10-8-6-7-9-11-21(17(2)12-19-15-32-18(3)26-19)31-24(30)14-23(29)25(4,5)22(28)13-20(16)27/h7,9,12,15-16,20-21,23,27,29H,6,8,10-11,13-14H2,1-5H3/b9-7-,17-12+/t16-,20+,21-,23-/m0/s1
InChIKeyUBEGTFAXEAHJDQ-DZNFWXJJSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (11473410)
ChEBI Ontology
Outgoing Relation(s)
Epothilone C3 (CHEBI:203777) is a macrolide (CHEBI:25106)
IUPAC Name 
(4S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,9-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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