CHEBI:226475 - Epothilone H1

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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 H1
ChEBI ID CHEBI:226475
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H39NO6
Net Charge 0
Average Mass 461.599
Monoisotopic Mass 461.27774
InChI InChI=1S/C26H39NO6/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-32-19(4)27-20)33-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1
InChIKey RINOSSPYIGLHTK-QJKGZULSSA-N
SMILES O=C1C([C@@H](O)CC(=O)O[C@H](/C(=C/C=2N=C(C)OC2)/C)CC=CCCC[C@@H]([C@@H]([C@H]1C)O)C)(C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing Epothilone H1 (CHEBI:226475) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Manual Xref Database
8131572 ChemSpider
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