Metabolomics Structure Database

 
MW REGNO: 71883
Common Name:NAD
Systematic Name:Nicotinamide adenine dinucleotide
RefMet Name:NAD
Synonyms:Nicotinamide adenine dinucleotide [PubChem Synonyms]
Exact Mass:
663.1091 (neutral)    Calculate m/z:
Formula:C21H27N7O14P2
InChIKey:BAWFJGJZGIEFAR-NNYOXOHSSA-N
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:(5'->5')-dinucleotides [C0003468]
ClassyFire subclass:(5'->5')-dinucleotides [C0003468]
ClassyFire direct parent:Aromatic heteropolycyclic compounds
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
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
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:5892
CHEBI ID:15846
HMDB ID:HMDB0000902
KEGG ID:C00003
NP-MRD ID(NMR):NP0000915
Plant Metabolite Hub(Pmhub):MS000009516

Calculated physicochemical properties (?):

Heavy Atoms: 44  
Rings: 5  
Aromatic Rings: 3  
Rotatable Bonds: 11  
van der Waals Molecular volume: 497.28 Å3 molecule-1  
Toplogical Polar Sufrace Area: 322.40 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 19  
logP: 0.25  
Molar Refractivity: 145.29  
Fraction sp3 Carbons: 0.48  
sp3 Carbons: 10  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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