RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0109017
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	68288 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Nicotinamides
Sub Class	Nicotinamide dinucleotides
Distribution of Nicotinic acid adenine dinucleotide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Nicotinic acid adenine dinucleotide
External Links
Pubchem CID	165491
ChEBI ID	18304
KEGG ID	C00857
HMDB ID	HMDB0001179
MetaCyc ID	DEAMIDO-NAD
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 Nicotinic acid adenine dinucleotide

Rxn ID	KEGG Reaction	Enzyme
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)
R03004	Deamino-NAD+ + H2O <=> AMP + Nicotinate D-ribonucleotide	Deamino-NAD+ nucleotidohydrolase
R03005	ATP + Nicotinate D-ribonucleotide <=> Diphosphate + Deamino-NAD+	ATP:nicotinamide-nucleotide adenylyltransferase

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