CHEBI:202971 - Epothilone I4

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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 Epothilone I4
ChEBI ID CHEBI:202971
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H43NO5S
Net Charge 0
Average Mass 505.710
Monoisotopic Mass 505.28619
InChI InChI=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
InChIKey OEKZEWLHYAVWRB-NKTCZFDMSA-N
SMILES S1C(=NC(=C1)/C=C(/[C@H]2OC(=O)C[C@H](O)C(C(=O)[C@@H]([C@@H](O)[C@@H](C)CC(CCCC=CC2)C)C)C)\C)C
Metabolite of Species Details
Sorangium cellulosum (NCBI:txid56) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
10343096 ChemSpider
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