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CHEBI:203024 - Epothilone A1

ChEBI IDCHEBI:203024
ChEBI NameEpothilone A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H37NO6S
Net Charge0
Average Mass479.639
Monoisotopic Mass479.23416
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15?,16+,19-,20+,21-,22-,24-/m0/s1
InChIKeyXBRMHTMQENGRNB-JDFPFZRWSA-N
Species of MetaboliteComponentSourceComments
Sorangium (ncbitaxon:39643) - PubMed (11473410)
ChEBI Ontology
Outgoing Relation(s)
Epothilone A1 (CHEBI:203024) is a macrolide (CHEBI:25106)
IUPAC Name 
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Manual XrefsDatabases
10213819ChemSpider