RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135890
RefMet name	Homogentisic acid
Systematic name	2-(2,5-dihydroxyphenyl)acetic acid
Synonyms	PubChem Synonyms
Exact mass	168.042260 (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	C8H8O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37091 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey	IGMNYECMUMZDDF-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1O)CC(=O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Hydroxybenzoic acids
Distribution of Homogentisic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Homogentisic acid
External Links
Pubchem CID	780
ChEBI ID	44747
KEGG ID	C00544
HMDB ID	HMDB0000130
Chemspider ID	759
MetaCyc ID	HOMOGENTISATE
Spectral data for Homogentisic 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 Homogentisic acid

Rxn ID	KEGG Reaction	Enzyme
R02519	Homogentisate + Oxygen <=> 4-Maleylacetoacetate	Homogentisate:oxygen 1,2-oxidoreductase (decyclizing)
R02521	3-(4-Hydroxyphenyl)pyruvate + Oxygen <=> Homogentisate + CO2	4-Hydroxyphenylpyruvate:oxygen oxidoreductase (hydroxylating,decarboxylating)

Table of KEGG human pathways containing Homogentisic acid

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	2
hsa00130	Ubiquinone and other terpenoid-quinone biosynthesis	1