Epothilone C5 (CHEBI:217972)

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CHEBI:217972 - Epothilone C5

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ChEBI ID	CHEBI:217972
ChEBI Name	Epothilone C5
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C26H37NO5S
Net Charge	0
Average Mass	475.651
Monoisotopic Mass	475.23924
SMILES	C/C(=C\c1csc(C)n1)[C@@H]1C/C=C\CC/C=C(\C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChI	InChI=1S/C26H37NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10-11,13,15,18,21-22,24,28,30H,7,9,12,14H2,1-6H3/b10-8-,16-11+,17-13+/t18-,21+,22+,24+/m1/s1
InChIKey	MVIPGYRWGVEDHK-DQUVJOKZSA-N

Species of Metabolite	Component	Source	Comments
Sorangium cellulosum (ncbitaxon:56)	-	PubMed (11473410)

ChEBI Ontology

Outgoing Relation(s)
	Epothilone C5 (CHEBI:217972) is a macrolide (CHEBI:25106)

IUPAC Name
(4S,7R,8R,9E,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-9,13-diene-2,6-dione

Manual Xrefs	Databases
9060522	ChemSpider