CHEBI:225135 - 4-Desmethyl-9-keto-epothilone D, diaster

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 4-Desmethyl-9-keto-epothilone D, diaster
ChEBI ID CHEBI:225135
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H37NO6S
Net Charge 0
Average Mass 491.640
Monoisotopic Mass 491.23416
InChI InChI=1S/C26H37NO6S/c1-14-7-9-21(28)16(3)25(31)18(5)26(32)17(4)22(29)12-24(30)33-23(10-8-14)15(2)11-20-13-34-19(6)27-20/h8,11,13,16-18,22-23,25,29,31H,7,9-10,12H2,1-6H3/b14-8-,15-11+/t16-,17?,18+,22-,23?,25-/m0/s1
InChIKey NSVRZISPMRJNOX-RIEHUXILSA-N
SMILES S1C(=NC(=C1)/C=C(/C2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](C(CCC(=CC2)C)=O)C)C)C)\C)C
Metabolite of Species Details
Myxococcus xanthus (NCBI:txid34) See: PubMed
ChEBI Ontology
Outgoing 4-Desmethyl-9-keto-epothilone D, diaster (CHEBI:225135) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8S,9R,13Z)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6,10-trione
Manual Xref Database
78440309 ChemSpider
View more database links