Metabolomics Structure Database

 
MW REGNO: 37957
Common Name:3-Aminosalicylic acid
Systematic Name:3-amino-2-hydroxybenzoic acid
RefMet Name:3-Aminosalicylic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
153.0426 (neutral)    Calculate m/z:
Formula:C7H7NO3
InChIKey:IQGMRVWUTCYCST-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Aminosalicylic acids [C0003009]
MoNA MS spectra:View MS spectra
SMILES:Nc1cccc(C(O)=O)c1O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:68443
CHEBI ID:1162549
HMDB ID:HMDB0001972
Chemspider ID:61723
METLIN ID:6409

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 133.21 Å3 molecule-1  
Toplogical Polar Sufrace Area: 83.55 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 3  
logP: 0.67  
Molar Refractivity: 39.48  
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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