Metabolomics Structure Database

 
MW REGNO: 49629
Common Name:Melamine
Systematic Name:1,3,5-triazinane-2,4,6-triimine
RefMet Name:Melamine
Synonyms: [PubChem Synonyms]
Exact Mass:
126.0654 (neutral)    Calculate m/z:
Formula:C3H6N6
InChIKey:JDSHMPZPIAZGSV-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Triazines [C0000098]
ClassyFire subclass:Aminotriazines [C0001693]
ClassyFire direct parent:Aminotriazines [C0001693]
Massbank MS spectra:View MS spectra
SMILES:c1(N)nc(N)nc(N)n1
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:7955
CHEBI ID:27915
HMDB ID:HMDB0041922
KEGG ID:C08737
Chemspider ID:7667
MetaCyc ID:CPD-7398
EPA CompTox DB:DTXCID40802
Plant Metabolite Hub(Pmhub):MS000000879

Calculated physicochemical properties (?):

Heavy Atoms: 9  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 0  
van der Waals Molecular volume: 95.28 Å3 molecule-1  
Toplogical Polar Sufrace Area: 116.73 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: -1.38  
Molar Refractivity: 33.06  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

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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