Metabolomics Structure Database

 
MW REGNO: 50341
Common Name:(R)-3-(4-hydroxyphenyl)lactic acid
Systematic Name:(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
RefMet Name:Hydroxyphenyllactic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
182.0579 (neutral)    Calculate m/z:
Formula:C9H10O4
InChIKey:JVGVDSSUAVXRDY-MRVPVSSYSA-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
SMILES:Oc1ccc(C[C@@H](O)C(O)=O)cc1
Studies:Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 3  
van der Waals Molecular volume: 165.60 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.76 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 0.67  
Molar Refractivity: 45.97  
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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