RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155960
RefMet 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
Synonyms	PubChem Synonyms
Exact mass	359.149265 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H22FN3O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43331 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H, 17,18,22,23)/t8-,10-,11-,13-/m1/s1
InChIKey	GAGWJHPBXLXJQN-UORFTKCHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCCOC(=O)Nc1c(cn([C@H]2[C@@H]([C@@H]([C@@H](C)O2)O)O)c(=O)n1)F Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Glycosyl compounds
Sub Class	Glycosylamines
Distribution of Capecitabine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Capecitabine
External Links
Pubchem CID	60953
ChEBI ID	31348
KEGG ID	C12650
HMDB ID	HMDB0015233
Chemspider ID	54916
EPA CompTox	DTXCID00208903
Spectral data for Capecitabine standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)