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:
Formula:C6H10O5
InChIKey:NPOAOTPXWNWTSH-UHFFFAOYSA-N
ClassyFire superclass:Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CC(O)(CC(O)=O)CC(O)=O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:1662
CHEBI ID:16831
HMDB ID:HMDB0000355
KEGG ID:C03761
Chemspider ID:1600
METLIN ID:5344
BMRB ID:bmse000335
NP-MRD ID(NMR):NP0000411

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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