CHEBI:203024 - Epothilone A1

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 A1
ChEBI ID CHEBI:203024
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H37NO6S
Net Charge 0
Average Mass 479.630
Monoisotopic Mass 479.23416
InChI InChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15?,16+,19-,20+,21-,22-,24-/m0/s1
InChIKey XBRMHTMQENGRNB-JDFPFZRWSA-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](CCC[C@@H]3[C@H](C2)O3)C)C)C)\C)C
Metabolite of Species Details
Sorangium (NCBI:txid39643) See: PubMed
ChEBI Ontology
Outgoing Epothilone A1 (CHEBI:203024) is a macrolide (CHEBI:25106)
IUPAC Name
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,10,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
Manual Xref Database
10213819 ChemSpider
View more database links