Metabolomics Structure Database
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MW REGNO: | 37305 |
Common Name: | 3-Methyladipic acid |
Systematic Name: | (3S)-3-methylhexanedioic acid |
RefMet Name: | 3-Methyladipic acid |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
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