CHEBI:201334 - 9-Keto-10,11-didehydroepothilone D

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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 9-Keto-10,11-didehydroepothilone D
ChEBI ID CHEBI:201334
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H37NO6S
Net Charge 0
Average Mass 503.650
Monoisotopic Mass 503.23416
InChI InChI=1S/C27H37NO6S/c1-15-8-10-21(29)17(3)25(32)18(4)26(33)27(6,7)23(30)13-24(31)34-22(11-9-15)16(2)12-20-14-35-19(5)28-20/h8-10,12,14,17-18,22-23,25,30,32H,11,13H2,1-7H3/b10-8-,15-9-,16-12+/t17-,18+,22?,23-,25-/m0/s1
InChIKey VARJYEHLJSMYQM-UQELFXPRSA-N
SMILES S1C(=NC(=C1)/C=C(/C2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@H](C(C=CC(=CC2)C)=O)C)C)(C)C)\C)C
Metabolite of Species Details
Myxococcus xanthus (NCBI:txid34) See: PubMed
ChEBI Ontology
Outgoing 9-Keto-10,11-didehydroepothilone D (CHEBI:201334) is a macrolide (CHEBI:25106)
IUPAC Name
(4S,7R,8S,9R,11Z,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6,10-trione