RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0133217
RefMet name	NAD
Alternative name	NAD+
Systematic name	Nicotinamide adenine dinucleotide
Synonyms	PubChem Synonyms
Exact mass	663.109129 (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	C21H27N7O14P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71883 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20 (40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-, 16-,20-,21-/m1/s1
InChIKey	BAWFJGJZGIEFAR-NNYOXOHSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Nicotinamides
Sub Class	Nicotinamide dinucleotides
Distribution of NAD 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 NAD
External Links
Pubchem CID	5892
ChEBI ID	44215
KEGG ID	C00003
HMDB ID	HMDB0000902
Spectral data for NAD standards
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 NAD

Rxn ID	KEGG Reaction	Enzyme
R00102	NAD+ + H2O <=> Nicotinamide + ADP-ribose	NAD+ glycohydrolase
R00103	NAD+ + H2O <=> AMP + Nicotinamide D-ribonucleotide	NAD+ phosphohydrolase
R00104	ATP + NAD+ <=> ADP + NADP+	ATP:NAD+ 2'-phosphotransferase
R00112	NADPH + NAD+ <=> NADP+ + NADH	NADPH:NAD+ oxidoreductase
R00137	ATP + Nicotinamide D-ribonucleotide <=> Diphosphate + NAD+	ATP:nicotinamide-nucleotide adenylyltransferase
R00189	ATP + Deamino-NAD+ + Ammonia <=> AMP + Diphosphate + NAD+	deamido-NAD+:ammonia ligase (AMP-forming)
R00257	ATP + Deamino-NAD+ + L-Glutamine + H2O <=> AMP + Diphosphate + NAD+ + L-Glutamate	Deamido-NAD+:L-glutamine amido-ligase (AMP-forming)
R10633	NAD+ + Histone N6-acetyl-L-lysine + H2O <=> Nicotinamide + Histone-L-lysine + O-Acetyl-ADP-ribose + H+	NAD+ + Histone N6-acetyl-L-lysine + H2O <=> Nicotinamide + Histone-L-lysine + O-Acetyl-ADP-ribose + H+
R10634	NAD+ + Protein N6-acetyl-L-lysine + H2O <=> Nicotinamide + Protein lysine + O-Acetyl-ADP-ribose + H+	NAD+ + Protein N6-acetyl-L-lysine + H2O <=> Nicotinamide + Protein lysine + O-Acetyl-ADP-ribose + H+

Table of KEGG human pathways containing NAD

Pathway ID	Human Pathway	# of reactions
hsa00760	Nicotinate and nicotinamide metabolism	8
hsa01100	Metabolic pathways	3
hsa01240	Biosynthesis of cofactors	1