RefMet Compound Details

MW structure	37620 (View MW Metabolite Database details)
RefMet name	Nicotinic acid mononucleotide
Systematic name	3-carboxy-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dihydro-1$l^{5}-pyridin-1-ylium
SMILES	C1=CC(C[N+](=C1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O1)O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	337.056268 (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	C11H16NO9P	View other entries in RefMet with this formula
InChI	InChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,6-10,13-14H,4-5H2,(H2-,15,16,17,18,19)/t6? ,7-,8-,9-,10-/m1/s1
InChIKey	OGCWVIVNTBZPBW-BHRXDNSCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Alkaloids
Main Class	Nicotinic acid alkaloids
Sub Class	Pyridine alkaloids
Pubchem CID	53477721
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Nicotinic acid mononucleotide

Rxn ID	KEGG Reaction	Enzyme
R03004	Deamino-NAD+ + H2O <=> AMP + Nicotinate D-ribonucleotide	Deamino-NAD+ nucleotidohydrolase
R03348	Nicotinate D-ribonucleotide + Diphosphate + CO2 <=> Quinolinate + 5-Phospho-alpha-D-ribose 1-diphosphate	Nicotinate-nucleotide:pyrophosphate phosphoribosyltransferase (carboxylating)
R03347	Nicotinate D-ribonucleotide + ADP <=> Nicotinate D-ribonucleoside + ATP	ATP:beta-D-ribosylnicotinate 5-phosphotransferase
R01724	Nicotinate D-ribonucleotide + Diphosphate + ADP + Orthophosphate <=> Nicotinate + 5-Phospho-alpha-D-ribose 1-diphosphate + ATP + H2O + H+	5-phospho-alpha-D-ribose 1-diphosphate:nicotinate ligase (ADP, diphosphate-forming)
R03346	Nicotinate D-ribonucleotide + H2O <=> Nicotinate D-ribonucleoside + Orthophosphate	nicotinate D-ribonucleotide phosphohydrolase
R03005	ATP + Nicotinate D-ribonucleotide <=> Diphosphate + Deamino-NAD+	ATP:nicotinamide-nucleotide adenylyltransferase

Table of KEGG human pathways containing Nicotinic acid mononucleotide

Pathway ID	Human Pathway	# of reactions
hsa00760	Nicotinate and nicotinamide metabolism	6