Metabolomics Structure Database

 
MW REGNO: 42581
Common Name:NADH
Systematic Name:Dihydronicotinamide-adenine dinucleotide
RefMet Name:NADH
Synonyms:Nicotinamide adenine dinucleotide (reduced) [PubChem Synonyms]
Exact Mass:
665.1248 (neutral)    Calculate m/z:
Formula:C21H29N7O14P2
InChIKey:BOPGDPNILDQYTO-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:NC(=O)C1CC=CN(C=1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n]2c[n]c3c2[n]c[n]c3N)[C@@H](O)[C@H]1O |&1:9,11,23,25,26,28,40,42|
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 44  
Rings: 5  
Aromatic Rings: 2  
Rotatable Bonds: 11  
van der Waals Molecular volume: 509.50 Å3 molecule-1  
Toplogical Polar Sufrace Area: 321.76 Å2 molecule-1  
Hydrogen Bond Donors: 8  
Hydrogen Bond Acceptors: 19  
logP: 0.23  
Molar Refractivity: 146.14  
Fraction sp3 Carbons: 0.52  
sp3 Carbons: 11  

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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