RefMet Compound Details

RefMet ID	RM0153117
MW structure	2027 (View MW Metabolite Database details)
RefMet name	Maleylacetoacetic acid
Systematic name	4,6-dioxo-2Z-octenedioic acid
SMILES	C(=CC(=O)O)C(=O)CC(=O)CC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
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
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
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Pubchem CID	5280393
ChEBI ID	47904
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