Metabolomics Structure Database

 
MW REGNO: 70436
Common Name:Phaseolic acid
Systematic Name:(2S)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
RefMet Name:Phaseolic acid
Synonyms:AC1NQZ2Z; C10483 [PubChem Synonyms]
Exact Mass:
296.0532 (neutral)    Calculate m/z:
Formula:C13H12O8
InChIKey:PMKQSEYPLQIEAY-YWNRKNDBSA-N
ClassyFire superclass:Phenylpropanoids and polyketides [C0000261]
ClassyFire class:Cinnamic acids and derivatives [C0000476]
ClassyFire subclass:Hydroxycinnamic acids and derivatives [C0001391]
ClassyFire direct parent:Coumaric acids and derivatives [C0000059]
SMILES:c1cc(c(cc1/C=C/C(=O)O[C@@H](CC(=O)O)C(=O)O)O)O
Studies:Available studies (via RefMet name)

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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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