Metabolomics Structure Database

MW REGNO: 37215
Common Name:3-Hydroxy-3-methylglutaric acid
Systematic Name:3-hydroxy-3-methylpentanedioic acid
RefMet Name:3-Hydroxymethylglutaric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
162.0528 (neutral)    Calculate m/z:
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:1662
CHEBI ID:16831
KEGG ID:C03761
Chemspider ID:1600
BMRB ID:bmse000335
NP-MRD ID(NMR):NP0000411

Calculated physicochemical properties (?):

Heavy Atoms: 11  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 4  
van der Waals Molecular volume: 151.03 Å3 molecule-1  
Toplogical Polar Sufrace Area: 94.83 Å2 molecule-1  
Hydrogen Bond Donors: 3  
Hydrogen Bond Acceptors: 5  
logP: -0.03  
Molar Refractivity: 35.64  
Fraction sp3 Carbons: 0.67  
sp3 Carbons: 4  


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