Metabolomics Structure Database

 
MW REGNO: 69907
Common Name:C12457
Systematic Name:2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
Synonyms:AC1L9FC0 [PubChem Synonyms]
Exact Mass:
236.1049 (neutral)    Calculate m/z:
Formula:C13H16O4
InChIKey:VBHJEUYYPUPECH-UHFFFAOYSA-N
ClassyFire superclass:Benzenoids [C0002448]
ClassyFire class:Phenols [C0000134]
ClassyFire subclass:1-hydroxy-2-unsubstituted benzenoids [C0004646]
ClassyFire direct parent:1-hydroxy-2-unsubstituted benzenoids [C0004646]
SMILES:CC(=CCc1cc(ccc1O)C(C(=O)O)O)C
Studies:Available studies(via PubChem CID)

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Calculated physicochemical properties (?):

Heavy Atoms: 17  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 232.16 Å3 molecule-1  
Toplogical Polar Sufrace Area: 77.76 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 4  
logP: 2.02  
Molar Refractivity: 63.84  
Fraction sp3 Carbons: 0.31  
sp3 Carbons: 4  

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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