CHEBI:197914 - Epothilone C4

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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 C4
ChEBI ID CHEBI:197914
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H37NO5S
Net Charge 0
Average Mass 463.630
Monoisotopic Mass 463.23924
InChI InChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3/b10-8-,16-13+/t17-,20+,21+,22+/m1/s1
InChIKey BQWMEQIBCWMVHJ-KBOCJPGHSA-N
SMILES S1C(=NC(=C1)/C=C(/[C@H]2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)CCCCC=CC2)C)(C)C)\C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Epothilone C4 (CHEBI:197914) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Manual Xref Database
8109750 ChemSpider
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