Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51590
Common Name:	3,5-dibromo-4-hydroxyphenylpyruvic acid
Systematic Name:	3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	335.8633 (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:	C9H6Br2O4
InChIKey:	NJXFZTOQSMPMRY-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:	c1c(cc(c(c1Br)O)Br)CC(=O)C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440283
CHEBI ID:	28128
Plant Metabolite Hub(Pmhub):	MS000018282

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