CHEBI:217972 - Epothilone C5

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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 C5
ChEBI ID CHEBI:217972
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H37NO5S
Net Charge 0
Average Mass 475.640
Monoisotopic Mass 475.23924
InChI InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10-11,13,15,18,21-22,24,28,30H,7,9,12,14H2,1-6H3/b10-8-,16-11+,17-13+/t18-,21+,22+,24+/m1/s1
InChIKey MVIPGYRWGVEDHK-DQUVJOKZSA-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)\C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Epothilone C5 (CHEBI:217972) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8R,9E,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-9,13-diene-2,6-dione
Manual Xref Database
9060522 ChemSpider
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