RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200631
RefMet name	Benfotiamine
Systematic name	{[(3Z)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(Z)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	466.107593 (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	C19H23N4O6PS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	152853 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,1 1H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-
InChIKey	BTNNPSLJPBRMLZ-LGMDPLHJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C(CCOP(=O)(O)O)/SC(=O)c1ccccc1)/N(Cc1cnc(C)nc1N)C=O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzoic acids
Distribution of Benfotiamine 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 Benfotiamine
External Links
Pubchem CID	3032771
ChEBI ID	41039
Drugbank DB	DB11748
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)