RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153117
RefMet name	Maleylacetoacetic acid
Systematic name	4,6-dioxo-2Z-octenedioic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 8:4;O4	View other entries in RefMet with this sum composition
Exact mass	200.032090 (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	C8H8O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2027 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1-
InChIKey	GACSIVHAIFQKTC-UPHRSURJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\C(=O)O)\C(=O)CC(=O)CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Distribution of Maleylacetoacetic 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 Maleylacetoacetic acid
External Links
Pubchem CID	5280393
LIPID MAPS	LMFA01170114
ChEBI ID	47904
KEGG ID	C01036
HMDB ID	HMDB0002052
Chemspider ID	4444078
MetaCyc ID	4-MALEYL-ACETOACETATE
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 Maleylacetoacetic acid

Rxn ID	KEGG Reaction	Enzyme
R02519	Homogentisate + Oxygen <=> 4-Maleylacetoacetate	Homogentisate:oxygen 1,2-oxidoreductase (decyclizing)
R03181	4-Maleylacetoacetate <=> 4-Fumarylacetoacetate	4-Maleylacetoacetate cis-trans-isomerase

Table of KEGG human pathways containing Maleylacetoacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	2