Metabolomics Structure Database

 
MW REGNO: 63105
Common Name:3-aminobenzamide
Systematic Name:3-aminobenzamide
RefMet Name:3-Aminobenzamide
Synonyms:3-H2NC6H4CONH2; 3-aminobenzoic acid amide; aniline-3-carboxamide; m-aminobenzamide; meta-aminobenzamide [PubChem Synonyms]
Exact Mass:
136.0637 (neutral)    Calculate m/z:
Formula:C7H8N2O
InChIKey:GSCPDZHWVNUUFI-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Aminobenzamides [C0001917]
SMILES:c1cc(cc(c1)N)C(=O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:1645
CHEBI ID:64042
HMDB ID:HMDB0245814
Plant Metabolite Hub(Pmhub):MS000004295

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 126.63 Å3 molecule-1  
Toplogical Polar Sufrace Area: 69.11 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 1  
logP: 0.37  
Molar Refractivity: 39.37  
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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