Metabolomics Structure Database

 
MW REGNO: 42635
Common Name:Aminosalicylic Acid
Systematic Name:4-amino-2-hydroxybenzoic acid
RefMet Name:Aminosalicylic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
153.0426 (neutral)    Calculate m/z:
Formula:C7H7NO3
InChIKey:WUBBRNOQWQTFEX-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]
Massbank MS spectra:View MS spectra
SMILES:Nc1cc(O)c(cc1)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:4649
CHEBI ID:27565
HMDB ID:HMDB0014378
KEGG ID:C02518
Chemspider ID:4488
Plant Metabolite Hub(Pmhub):MS000001004

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  

Human Pathway links:

REACTOME pathways containing this metabolite

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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