CHEBI:200353 - Epothilone C9

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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 C9
ChEBI ID CHEBI:200353
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H39NO6S
Net Charge 0
Average Mass 493.660
Monoisotopic Mass 493.24981
InChI InChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16?,17-,21+,22+,24+/m1/s1
InChIKey RPXWIALRKLAACL-XLTXCLDISA-N
SMILES S1C(=NC(=C1)/C=C(/[C@H]2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)C(CCCC=CC2)C)C)(C)C)\CO)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
Roles Classification
Biological Role(s): bacterial metabolite
Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
(via epothilone )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Epothilone C9 (CHEBI:200353) is a epothilone (CHEBI:60831)
IUPAC Name
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
Manual Xref Database
78436148 ChemSpider
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