RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136062
RefMet name	3,4-Dihydroxybenzeneacetic acid
Systematic name	2-(3,4-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	37733 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey	CFFZDZCDUFSOFZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(c(cc1CC(=O)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 3,4-Dihydroxybenzeneacetic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 3,4-Dihydroxybenzeneacetic acid
External Links
Pubchem CID	547
ChEBI ID	41941
KEGG ID	C01161
HMDB ID	HMDB0001336
Chemspider ID	532
MetaCyc ID	CPD-782
PhytoHub DB	PHUB000527
Spectral data for 3,4-Dihydroxybenzeneacetic 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 3,4-Dihydroxybenzeneacetic acid

Rxn ID	KEGG Reaction	Enzyme
R03300	3,4-Dihydroxyphenylacetaldehyde + NAD+ + H2O <=> 3,4-Dihydroxyphenylacetate + NADH + H+	3,4-Dihydroxyphenylacetaldehyde:NAD+ oxidoreductase
R03302	3,4-Dihydroxyphenylacetaldehyde + NADP+ + H2O <=> 3,4-Dihydroxyphenylacetate + NADPH + H+	3,4-Dihydroxyphenylacetaldehyde:NADP+ oxidoreductase
R03304	S-Adenosyl-L-methionine + 3,4-Dihydroxyphenylacetate <=> S-Adenosyl-L-homocysteine + Homovanillate	S-Adenosyl-L-methionine:catechol O-methyltransferase

Table of KEGG human pathways containing 3,4-Dihydroxybenzeneacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	3
hsa01100	Metabolic pathways	2