Metabolomics Structure Database

 
MW REGNO: 37059
Common Name:cis-Aconitic acid
Systematic Name:(1Z)-prop-1-ene-1,2,3-tricarboxylic acid
RefMet Name:cis-Aconitic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
174.0164 (neutral)    Calculate m/z:
Formula:C6H6O6
InChIKey:GTZCVFVGUGFEME-IWQZZHSRSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Tricarboxylic acids and derivatives [C0001986]
ClassyFire direct parent:Tricarboxylic acids and derivatives [C0001986]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:C(=C(CC(=O)O)/C(=O)O)/C(=O)O
Studies:Available studies (via RefMet name)

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Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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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