Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21312
Common Name:	Epothilone A
Systematic Name:	(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
RefMet Name:	Epothilone A
Synonyms:	[PubChem Synonyms]
Exact Mass:	493.2498 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C26H39NO6S
InChIKey:	HESCAJZNRMSMJG-KKQRBIROSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[C@H]1CCC[C@@H]2[C@H](C[C@@H](/C(=C/c3csc(C)n3)/C)OC(=O)C[C@@H](C(C)(C)C(=O)[C@H](C)[C@H]1O)O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	448799
LIPID MAPS ID:	LMPK04000040
CHEBI ID:	31549
HMDB ID:	HMDB0251873
KEGG ID:	C12153
Natural Products Atlas ID:	NP009778
NP-MRD ID(NMR):	NP0013984
EPA CompTox DB:	DTXCID201067198
Plant Metabolite Hub(Pmhub):	MS000022876

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y