Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69906
Common Name:	3-Dimethylallyl-4-hydroxyphenylpyruvate
Systematic Name:	3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxo-propanoic acid
RefMet Name:	3-Dimethylallyl-4-hydroxyphenylpyruvate
Synonyms:	AC1L9FBX; C12456; CHEBI:31113; 3-(3,3-dimethylallyl)-4-hydroxyphenylpyruvic acid [PubChem Synonyms]
Exact Mass:	248.1049 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H16O4
InChIKey:	VRMYGSOHQOAIFX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenylpyruvic acid derivatives [C0001276]
ClassyFire direct parent:	Phenylpyruvic acid derivatives [C0001276]
SMILES:	CC(=CCc1cc(ccc1O)CC(=O)C(=O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443850
KEGG ID:	C12456
Plant Metabolite Hub(Pmhub):	MS000023109

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