RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0032847
RefMet name	2-Chloromaleylacetate
Systematic name	(E)-2-chloro-4-oxo-hex-2-enedioic acid
Synonyms	PubChem Synonyms
Exact mass	191.982551 (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	C6H5ClO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70773 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+
InChIKey	QOHGUQUQCPIROQ-DAFODLJHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C(\C(=O)O)/Cl)\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	Medium-chain keto acids
Distribution of 2-Chloromaleylacetate 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 2-Chloromaleylacetate
External Links
Pubchem CID	9776838
ChEBI ID	231622
KEGG ID	C06329
HMDB ID	HMDB0060347
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 2-Chloromaleylacetate

Rxn ID	KEGG Reaction	Enzyme
R05511	cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide + H2O <=> 2-Chloromaleylacetate	cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide + H2O <=> 2-Chloromaleylacetate

Table of KEGG human pathways containing 2-Chloromaleylacetate

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1