Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37379
Common Name:	4-Hydroxyphenylpyruvic acid
Systematic Name:	3-(4-hydroxyphenyl)-2-oxopropanoic acid
RefMet Name:	4-Hydroxyphenylpyruvic acid
Synonyms:	4-Hydroxyphenylpyruvate; p-Hydroxyphenylpyruvate [PubChem Synonyms]
Exact Mass:	180.0423 (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:	C9H8O4
InChIKey:	KKADPXVIOXHVKN-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]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(ccc1CC(=O)C(=O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	979
CHEBI ID:	15999
HMDB ID:	HMDB0000707
KEGG ID:	C01179
Chemspider ID:	954
METLIN ID:	5675
BMRB ID:	bmse000262
MetaCyc ID:	P-HYDROXY-PHENYLPYRUVATE
NP-MRD ID(NMR):	NP0001275
EPA CompTox DB:	DTXCID9088508
Plant Metabolite Hub(Pmhub):	MS000000927

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	162.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	0.59
Molar Refractivity:	44.45
Fraction sp3 Carbons:	0.11
sp3 Carbons:	1

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME 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