RefMet Compound Details

MW structure	68288 (View MW Metabolite Database details)
RefMet name	Nicotinic acid adenine dinucleotide
Systematic name	1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES	c1cc(c[n+](c1)[C@H]1[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@H](n3cnc4c(N)ncnc34)O2)O)O )O1)O)O)C(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	665.100970 (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	C21H27N6O15P2	View other entries in RefMet with this formula
InChI	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19 (40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-, 16-,19-,20-/m1/s1
InChIKey	SENPVEZBRZQVST-HISDBWNOSA-O	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Nucleic acids
Main Class	Nicotinamides
Sub Class	Nicotinamide dinucleotides
Pubchem CID	165491
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 adenine dinucleotide

Rxn ID	KEGG Reaction	Enzyme
R03004	Deamino-NAD+ + H2O <=> AMP + Nicotinate D-ribonucleotide	Deamino-NAD+ nucleotidohydrolase
R00257	ATP + Deamino-NAD+ + L-Glutamine + H2O <=> AMP + Diphosphate + NAD+ + L-Glutamate	Deamido-NAD+:L-glutamine amido-ligase (AMP-forming)
R03005	ATP + Nicotinate D-ribonucleotide <=> Diphosphate + Deamino-NAD+	ATP:nicotinamide-nucleotide adenylyltransferase
R00189	ATP + Deamino-NAD+ + Ammonia <=> AMP + Diphosphate + NAD+	deamido-NAD+:ammonia ligase (AMP-forming)

Table of KEGG human pathways containing Nicotinic acid adenine dinucleotide

Pathway ID	Human Pathway	# of reactions
hsa00760	Nicotinate and nicotinamide metabolism	3
hsa01100	Metabolic pathways	1
hsa01240	Biosynthesis of cofactors	1