Metabolomics Structure Database

 
MW REGNO: 37892
Common Name:Protocatechuic acid
Systematic Name:3,4-dihydroxybenzoic acid
RefMet Name:Protocatechuic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
154.0266 (neutral)    Calculate m/z:
Formula:C7H6O4
InChIKey:YQUVCSBJEUQKSH-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Benzene and substituted derivatives [C0002279]
ClassyFire subclass:Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:Hydroxybenzoic acid derivatives [C0001248]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:O=C(O)c1ccc(O)c(O)c1
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:72
CHEBI ID:36062
HMDB ID:HMDB0001856
KEGG ID:C00230
Chemspider ID:71
METLIN ID:6350
BMRB ID:bmse000328
MetaCyc ID:3-4-DIHYDROXYBENZOATE
NP-MRD ID(NMR):NP0000497
Plant Metabolite Hub(Pmhub):MS000000127

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 1  
van der Waals Molecular volume: 131.00 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.76 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 0.80  
Molar Refractivity: 36.73  
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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