RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136940
RefMet name	Maleylacetic acid
Systematic name	(2Z)-4-oxohex-2-enedioic acid
Synonyms	PubChem Synonyms
Exact mass	158.021525 (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	C6H6O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	52848 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
InChIKey	SOXXPQLIZIPMIZ-UPHRSURJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C\C(=O)O)\C(=O)CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Keto acids
Sub Class	Beta-keto acids
Distribution of Maleylacetic 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 Maleylacetic acid
External Links
Pubchem CID	5280500
ChEBI ID	1184
KEGG ID	C02222
HMDB ID	HMDB0060348
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 Maleylacetic acid

Rxn ID	KEGG Reaction	Enzyme
R08121	4-Fluoromuconolactone + H2O <=> 2-Maleylacetate + Hydrofluoric acid	4-fluoromuconolactone lactonohydrolase

Table of KEGG human pathways containing Maleylacetic acid

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1