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CHEBI:205540 - Epothilone I2

ChEBI IDCHEBI:205540
ChEBI NameEpothilone I2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H45NO5S
Net Charge0
Average Mass519.748
Monoisotopic Mass519.30184
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)[C@@H](O)CC(=O)O1
InChIInChI=1S/C29H45NO5S/c1-18-12-10-8-9-11-13-24(19(2)15-23-17-36-22(5)30-23)35-26(32)16-25(31)29(6,7)28(34)21(4)27(33)20(3)14-18/h9,11,15,17-18,20-21,24-25,27,31,33H,8,10,12-14,16H2,1-7H3/b11-9-,19-15+/t18?,20-,21+,24-,25-,27-/m0/s1
InChIKeyZRXGTLZTTTXSFQ-FMVKWOPFSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (11473410)
ChEBI Ontology
Outgoing Relation(s)
Epothilone I2 (CHEBI:205540) is a macrolide (CHEBI:25106)
IUPAC Name 
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
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9299291ChemSpider