Metabolomics Structure Database

 
MW REGNO: 37305
Common Name:3-Methyladipic acid
Systematic Name:(3S)-3-methylhexanedioic acid
RefMet Name:3-Methyladipic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
160.0736 (neutral)    Calculate m/z:
Formula:C7H12O4
InChIKey:SYEOWUNSTUDKGM-YFKPBYRVSA-N
LIPID MAPS Category:Fatty Acyls
LIPID MAPS mainclass:Fatty acids
LIPID MAPS subclass:Dicarboxylic acids
NP-MRD NMR spectra:View NMR spectra
SMILES:C[C@@H](CCC(=O)O)CC(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6999745
CHEBI ID:68503
HMDB ID:HMDB0000555
Chemspider ID:5367267
METLIN ID:3797
NP-MRD ID(NMR):NP0000074
Plant Metabolite Hub(Pmhub):MS000000185

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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