RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0020531
RefMet name	4-Hydroxyphenylpyruvic acid
Systematic name	3-(4-hydroxyphenyl)-2-oxopropanoic acid
Synonyms	PubChem Synonyms
Exact mass	180.042260 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H8O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37379 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChIKey	KKADPXVIOXHVKN-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(ccc1CC(=O)C(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of 4-Hydroxyphenylpyruvic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 4-Hydroxyphenylpyruvic acid
External Links
Pubchem CID	979
ChEBI ID	15999
KEGG ID	C01179
HMDB ID	HMDB0000707
Chemspider ID	954
MetaCyc ID	P-HYDROXY-PHENYLPYRUVATE
EPA CompTox	DTXCID9088508
Spectral data for 4-Hydroxyphenylpyruvic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 4-Hydroxyphenylpyruvic acid

Rxn ID	KEGG Reaction	Enzyme
R00729	L-Tyrosine + H2O + Oxygen <=> 3-(4-Hydroxyphenyl)pyruvate + Ammonia + Hydrogen peroxide	L-Tyrosine:oxygen oxidoreductase (deaminating)
R00734	L-Tyrosine + 2-Oxoglutarate <=> 3-(4-Hydroxyphenyl)pyruvate + L-Glutamate	L-tyrosine:2-oxoglutarate aminotransferase
R02521	3-(4-Hydroxyphenyl)pyruvate + Oxygen <=> Homogentisate + CO2	4-Hydroxyphenylpyruvate:oxygen oxidoreductase (hydroxylating,decarboxylating)
R03342	3-(4-Hydroxyphenyl)pyruvate <=> 2-Hydroxy-3-(4-hydroxyphenyl)propenoate	3-(4-Hydroxyphenyl)pyruvate keto-enol-isomerase
R09254	L-Tyrosine + Pyruvate <=> 3-(4-Hydroxyphenyl)pyruvate + L-Alanine	L-tyrosine:pyruvate aminotransferase
R09830	L-Tyrosine + H2O + NAD+ <=> 3-(4-Hydroxyphenyl)pyruvate + Ammonia + NADH + H+	L-Tyrosine:NAD+ oxidoreductase (deaminating)

Table of KEGG human pathways containing 4-Hydroxyphenylpyruvic acid

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	4
hsa00130	Ubiquinone and other terpenoid-quinone biosynthesis	2
hsa00400	Phenylalanine, tyrosine and tryptophan biosynthesis	2
hsa01100	Metabolic pathways	2
hsa01230	Biosynthesis of amino acids	1