Metabolomics Structure Database

 
MW REGNO: 46190
Common Name:3-(2-Hydroxyphenyl)propanoic acid
Systematic Name:3-(2-hydroxyphenyl)propanoic acid
RefMet Name:3-(2-Hydroxyphenyl)propanoic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
166.0630 (neutral)    Calculate m/z:
Formula:C9H10O3
InChIKey:CJBDUOMQLFKVQC-UHFFFAOYSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Phenylpropanoic acids [C0002551]
ClassyFire subclass:Phenylpropanoic acids [C0002551]
ClassyFire direct parent:Aromatic homomonocyclic compounds
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:c1ccc(c(c1)CCC(=O)O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:873
CHEBI ID:16104
HMDB ID:HMDB0033752
KEGG ID:C01198
Chemspider ID:850
BMRB ID:bmse000331
NP-MRD ID(NMR):NP0002700
Plant Metabolite Hub(Pmhub):MS000008654

Calculated physicochemical properties (?):

Heavy Atoms: 12  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 156.81 Å3 molecule-1  
Toplogical Polar Sufrace Area: 57.53 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 1.41  
Molar Refractivity: 44.06  
Fraction sp3 Carbons: 0.22  
sp3 Carbons: 2  

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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