Metabolomics Structure Database

 
MW REGNO: 37862
Common Name:Pyridoxal
Systematic Name:3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
RefMet Name:Pyridoxal
Synonyms: [PubChem Synonyms]
Exact Mass:
167.0582 (neutral)    Calculate m/z:
Formula:C8H9NO3
InChIKey:RADKZDMFGJYCBB-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyridines and derivatives [C0000089]
ClassyFire subclass:Pyridine carboxaldehydes [C0002212]
ClassyFire direct parent:Pyridoxals and derivatives [C0000028]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:Cc1[n]cc(CO)c(C=O)c1O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 150.51 Å3 molecule-1  
Toplogical Polar Sufrace Area: 70.42 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: 0.40  
Molar Refractivity: 41.95  
Fraction sp3 Carbons: 0.25  
sp3 Carbons: 2  

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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