Metabolomics Structure Database

 
MW REGNO: 41443
Common Name:1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide
Systematic Name:1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyridine-3-carboxamide
RefMet Name:1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide
Synonyms: [PubChem Synonyms]
Exact Mass:
256.1059 (neutral)    Calculate m/z:
Formula:C11H16N2O5
InChIKey:MAKBMGXNXXXBFE-TURQNECASA-N
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Glycosylamines [C0002203]
SMILES:C1=CN(C=C(C1)C(=O)N)[C@H]1[C@@H]([C@@H]([C@@H](CO)O1)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:11507134
CHEBI ID:55458
HMDB ID:HMDB0011648
KEGG ID:C15497
Chemspider ID:9681931
MetaCyc ID:CPD-7229
Plant Metabolite Hub(Pmhub):MS000024629

Calculated physicochemical properties (?):

Heavy Atoms: 18  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 3  
van der Waals Molecular volume: 232.17 Å3 molecule-1  
Toplogical Polar Sufrace Area: 118.32 Å2 molecule-1  
Hydrogen Bond Donors: 4  
Hydrogen Bond Acceptors: 6  
logP: -0.56  
Molar Refractivity: 63.17  
Fraction sp3 Carbons: 0.55  
sp3 Carbons: 6  

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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