CHEBI:209162 - Epothilone M

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Epothilone M
ChEBI ID CHEBI:209162
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H39NO7S
Net Charge 0
Average Mass 509.660
Monoisotopic Mass 509.24472
InChI InChI=1S/C26H39NO7S/c1-14-7-6-8-20-21(34-20)10-19(28)17(9-18-13-35-16(3)27-18)12-33-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20+,21-,22-,24-/m0/s1
InChIKey RPAIUMQLLWRSES-WIELBLCUSA-N
SMILES S1C(=NC(=C1)/C=C\2/[C@H](O)C[C@@H]3O[C@@H]3CCC[C@@H]([C@H](O)[C@H](C(C([C@H](CC(OC2)=O)O)(C)C)=O)C)C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Epothilone M (CHEBI:209162) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]nonadecane-7,11-dione
Manual Xref Database
78438467 ChemSpider
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