Metabolomics Structure Database

MW REGNO: 38125
Common Name:Oxalic acid
Systematic Name:oxalic acid
RefMet Name:Oxalic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
89.9953 (neutral)    Calculate m/z:
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Dicarboxylic acids and derivatives [C0000346]
ClassyFire direct parent:Dicarboxylic acids and derivatives [C0000346]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:971
CHEBI ID:16995
KEGG ID:C00209
Chemspider ID:946
BMRB ID:bmse000106
NP-MRD ID(NMR):NP0002618
EPA CompTox DB:DTXCID805816
Plant Metabolite Hub(Pmhub):MS000015890

Calculated physicochemical properties (?):

Heavy Atoms: 6  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 1  
van der Waals Molecular volume: 73.04 Å3 molecule-1  
Toplogical Polar Sufrace Area: 74.60 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 4  
logP: -0.84  
Molar Refractivity: 15.27  
Fraction sp3 Carbons: 0.00  
sp3 Carbons: 0  

Human Pathway links:

REACTOME pathways containing this metabolite


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