CHEBI:199031 - Epothilone D1

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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 D1
ChEBI ID CHEBI:199031
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H45NO5S
Net Charge 0
Average Mass 519.740
Monoisotopic Mass 519.30184
InChI InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21?,22+,25-,26-,28-/m0/s1
InChIKey LUSOGNSOTZPASB-MHIRMNDESA-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](C)CC(CCCC(=CC2)C)C)C)C)\C)C
Metabolite of Species Details
Sorangium (NCBI:txid39643) See: PubMed
ChEBI Ontology
Outgoing Epothilone D1 (CHEBI:199031) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
Manual Xref Database
10343097 ChemSpider
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