Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21274
Common Name:	Epothilone D
Systematic Name:	(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
RefMet Name:	Epothilone D
Synonyms:	[PubChem Synonyms]
Exact Mass:	491.2705 (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:	C27H41NO5S
InChIKey:	XOZIUKBZLSUILX-GIQCAXHBSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Macrolides and lactone polyketides [PK04]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C/1=C/C[C@@H](/C(=C/c2csc(C)n2)/C)OC(=O)C[C@@H](C(C)(C)C(=O)[C@H](C)[C@H]([C@@H](C)CCC1)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	447865
LIPID MAPS ID:	LMPK04000001
CHEBI ID:	29579
HMDB ID:	HMDB0251876
KEGG ID:	C12039
Natural Products Atlas ID:	NP014651
NP-MRD ID(NMR):	NP0003752
EPA CompTox DB:	DTXCID00817978
Plant Metabolite Hub(Pmhub):	MS000022791

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