Metabolomics Structure Database

 
MW REGNO: 38164
Common Name:3-Hydroxybenzoic acid
Systematic Name:3-hydroxybenzoic acid
RefMet Name:3-Hydroxybenzoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
138.0317 (neutral)    Calculate m/z:
Formula:C7H6O3
InChIKey:IJFXRHURBJZNAO-UHFFFAOYSA-N
LIPID MAPS Category:Polyketides
LIPID MAPS mainclass:Phenolic acids
LIPID MAPS subclass:Phenolic acids
Massbank MS spectra:View MS spectra
SMILES:c1cc(cc(c1)O)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:7420
CHEBI ID:30764
HMDB ID:HMDB0002466
KEGG ID:C00587
Chemspider ID:7142
METLIN ID:6690
BMRB ID:bmse000324
MetaCyc ID:3-HYDROXYBENZOATE
Natural Products Atlas ID:NP007061
EPA CompTox DB:DTXCID601610
Plant Metabolite Hub(Pmhub):MS000000202
PhytoHub ID:PHUB000294

Calculated physicochemical properties (?):

Heavy Atoms: 10  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 122.21 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 1.09  
Molar Refractivity: 35.07  
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

  logo