EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:202971 - Epothilone I4

ChEBI IDCHEBI:202971
ChEBI NameEpothilone I4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H43NO5S
Net Charge0
Average Mass505.721
Monoisotopic Mass505.28619
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CCCC(C)C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H43NO5S/c1-17-11-9-7-8-10-12-25(18(2)14-23-16-35-22(6)29-23)34-26(31)15-24(30)20(4)28(33)21(5)27(32)19(3)13-17/h8,10,14,16-17,19-21,24-25,27,30,32H,7,9,11-13,15H2,1-6H3/b10-8-,18-14+/t17?,19-,20?,21+,24-,25-,27-/m0/s1
InChIKeyOEKZEWLHYAVWRB-NKTCZFDMSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (11473410)
ChEBI Ontology
Outgoing Relation(s)
Epothilone I4 (CHEBI:202971) is a macrolide (CHEBI:25106)
IUPAC Name 
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
Manual XrefsDatabases
10343096ChemSpider