RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153369
RefMet name	4-Fumarylacetoacetic acid
Systematic name	4,6-dioxo-2E-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	1987 (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-OWOJBTEDSA-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 4-Fumarylacetoacetic 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 4-Fumarylacetoacetic acid
External Links
Pubchem CID	5280398
LIPID MAPS	LMFA01170066
ChEBI ID	30907
KEGG ID	C01061
HMDB ID	HMDB0001268
Chemspider ID	4444081
MetaCyc ID	4-FUMARYL-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 4-Fumarylacetoacetic acid

Rxn ID	KEGG Reaction	Enzyme
R01364	Acetoacetate + Fumarate <=> 4-Fumarylacetoacetate + H2O	4-fumarylacetoacetate fumarylhydrolase
R03181	4-Maleylacetoacetate <=> 4-Fumarylacetoacetate	4-Maleylacetoacetate cis-trans-isomerase

Table of KEGG human pathways containing 4-Fumarylacetoacetic acid

Pathway ID	Human Pathway	# of reactions
hsa00350	Tyrosine metabolism	2