RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135917
RefMet name	Thiamine
Systematic name	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
Synonyms	PubChem Synonyms
Exact mass	265.112308 (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	C12H17N4OS	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37152 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey	JZRWCGZRTZMZEH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Pyrimidines
Sub Class	Thiamines
Distribution of Thiamine 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 Thiamine
External Links
Pubchem CID	1130
ChEBI ID	18385
KEGG ID	C00378
HMDB ID	HMDB0000235
Chemspider ID	1098
MetaCyc ID	THIAMINE
EPA CompTox	DTXCID50142742
Spectral data for Thiamine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Thiamine

Rxn ID	KEGG Reaction	Enzyme
R00619	ATP + Thiamine <=> AMP + Thiamin diphosphate	ATP:thiamine diphosphotransferase
R02134	ATP + Thiamine <=> ADP + Thiamin monophosphate	ATP:thiamine phosphotransferase
R02135	Thiamin monophosphate + H2O <=> Thiamine + Orthophosphate	thiamin monophosphate phosphohydrolase

Table of KEGG human pathways containing Thiamine

Pathway ID	Human Pathway	# of reactions
hsa00730	Thiamine metabolism	2
hsa01100	Metabolic pathways	1