RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0030028
RefMet name	cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
Systematic name	(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid
Synonyms	PubChem Synonyms
Exact mass	173.971986 (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	C6H3ClO4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	50419 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+
InChIKey	ADSGHWJRPOXXTD-NSCUHMNNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1=C(C(=O)O/C/1=C/C(=O)O)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Dihydrofurans
Sub Class	Furanones
Distribution of cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide 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 cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
External Links
Pubchem CID	5280718
ChEBI ID	16211
KEGG ID	C04706
HMDB ID	HMDB0060455
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 cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide

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 cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1