Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43331
Common Name:	Capecitabine
Systematic Name:	pentyl N-{1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-yl}carbamate
RefMet Name:	Capecitabine
Synonyms:	[PubChem Synonyms]
Exact Mass:	359.1493 (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:	C15H22FN3O6
InChIKey:	GAGWJHPBXLXJQN-UORFTKCHSA-N
ClassyFire superclass:	Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:	5'-deoxyribonucleosides [C0004502]
ClassyFire subclass:	5'-deoxyribonucleosides [C0004502]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCOC(=O)Nc1c(cn([C@H]2[C@@H]([C@@H]([C@@H](C)O2)O)O)c(=O)n1)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	60953
CHEBI ID:	31348
HMDB ID:	HMDB0015233
KEGG ID:	C12650
Chemspider ID:	54916
EPA CompTox DB:	DTXCID00208903
Plant Metabolite Hub(Pmhub):	MS000002527

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