Metabolomics Structure Database

MW REGNO: 37149
Common Name:Nicotinamide ribotide
Systematic Name:3-carbamoyl-1-[(2R,3R,4S,5R)-5-[(hydrogen phosphonatooxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1$l^{5}-pyridin-1-ylium
RefMet Name:Nicotinamide ribotide
Synonyms: [PubChem Synonyms]
Exact Mass:
334.0566 (neutral)    Calculate m/z:
ClassyFire superclass:Nucleosides, nucleotides, and analogues [C0000289]
ClassyFire class:Pyridine nucleotides [C0001297]
ClassyFire subclass:Nicotinamide nucleotides [C0001268]
ClassyFire direct parent:Nicotinamide nucleotides [C0001268]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 22  
Rings: 2  
Aromatic Rings: 1  
Rotatable Bonds: 5  
van der Waals Molecular volume: 264.83 Å3 molecule-1  
Toplogical Polar Sufrace Area: 168.32 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 9  
logP: -0.88  
Molar Refractivity: 70.88  
Fraction sp3 Carbons: 0.45  
sp3 Carbons: 5  


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