Metabolomics Structure Database

 
MW REGNO: 50945
Common Name:But-1-ene-1,2,4-tricarboxylic acid
Systematic Name:(1Z)-but-1-ene-1,2,4-tricarboxylic acid
Synonyms: [PubChem Synonyms]
Exact Mass:
188.0321 (neutral)    Calculate m/z:
Formula:C7H8O6
InChIKey:BJYPZFUWWJSAKC-ARJAWSKDSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Unsaturated fatty acids [FA0103]
SMILES:C(CC(=O)O)/C(=C/C(=O)O)/C(=O)O
Studies:Available studies(via PubChem CID)

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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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