CHEBI:224978 - Epothilone C1

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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 C1
ChEBI ID CHEBI:224978
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/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17?,18+,21-,22-,24-/m0/s1
InChIKey GGEZPMGQYPDHAV-BFDQYSKISA-N
SMILES S1C(=NC(=C1)/C=C(/[C@H]2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](CCCC=CC2)C)C)C)\C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Epothilone C1 (CHEBI:224978) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-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
10213827 ChemSpider
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