Metabolomics Structure Database

 
MW REGNO: 1984
Common Name:Itaconic acid
Systematic Name:2-methylenebutanedioic acid
RefMet Name:Itaconic acid
Synonyms:2-methylidenebutanedioic acid; 2-methylenesuccinic acid; 2-propene-1,2-dicarboxylic acid; Methylenesuccinic acid; propylenedicarboxylic acid [PubChem Synonyms]
Exact Mass:
130.0266 (neutral)    Calculate m/z:
Formula:C5H6O4
InChIKey:LVHBHZANLOWSRM-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Dicarboxylic acids [FA0117]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C=C(CC(=O)O)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:811
LIPID MAPS ID:LMFA01170063
CHEBI ID:30838
HMDB ID:HMDB0002092
KEGG ID:C00490
Chemspider ID:789
METLIN ID:6483
BMRB ID:bmse000137
MetaCyc ID:ITACONATE
NP-MRD ID(NMR):NP0000015
Plant Metabolite Hub(Pmhub):MS000000932

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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