Metabolomics Structure Database

 
MW REGNO: 45645
Common Name:3-Methoxybenzoic acid
Systematic Name:3-methoxybenzoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
152.0473 (neutral)    Calculate m/z:
Formula:C8H8O3
InChIKey:XHQZJYCNDZAGLW-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:M-methoxybenzoic acids and derivatives [C0002347]
Massbank MS spectra:View MS spectra
SMILES:COc1cccc(c1)C(=O)O
Studies:Available studies(via PubChem CID)

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External database links:

PubChem CID:11461
CHEBI ID:30816
HMDB ID:HMDB0032606
Chemspider ID:10977
Plant Metabolite Hub(Pmhub):MS000002516

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 2  
van der Waals Molecular volume: 139.51 Å3 molecule-1  
Toplogical Polar Sufrace Area: 46.53 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 3  
logP: 1.39  
Molar Refractivity: 39.95  
Fraction sp3 Carbons: 0.12  
sp3 Carbons: 1  

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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