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CHEBI:227369 - Epothilone I3

ChEBI IDCHEBI:227369
ChEBI NameEpothilone I3
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H47NO5S
Net Charge0
Average Mass533.775
Monoisotopic Mass533.31749
SMILESC/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(C)CCC1
InChIInChI=1S/C30H47NO5S/c1-18-10-9-11-19(2)14-21(4)28(34)22(5)29(35)30(7,8)26(32)16-27(33)36-25(13-12-18)20(3)15-24-17-37-23(6)31-24/h12,15,17,19,21-22,25-26,28,32,34H,9-11,13-14,16H2,1-8H3/b18-12-,20-15+/t19?,21-,22+,25-,26-,28-/m0/s1
InChIKeySHWUXGHQECDXLJ-MUMHOSTJSA-N
Species of MetaboliteComponentSourceComments
Sorangium cellulosum (ncbitaxon:56) - PubMed (11473410)
ChEBI Ontology
Outgoing Relation(s)
Epothilone I3 (CHEBI:227369) is a macrolide (CHEBI:25106)
IUPAC Name 
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-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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9905890ChemSpider