RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153336
RefMet name	2,5-Dichloro-4-oxohex-2-enedioate
Systematic name	(E)-2,5-dichloro-4-oxo-hex-2-enedioic acid
Synonyms	PubChem Synonyms
Exact mass	225.943579 (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	C6H4Cl2O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70542 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+
InChIKey	PLPVRWUZGSFJJB-OWOJBTEDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(=C(\C(=O)O)/Cl)\C(=O)C(C(=O)O)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Halogenated FA
Distribution of 2,5-Dichloro-4-oxohex-2-enedioate 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 2,5-Dichloro-4-oxohex-2-enedioate
External Links
Pubchem CID	5282172
LIPID MAPS	LMFA01090152
ChEBI ID	177587
KEGG ID	C12835
HMDB ID	HMDB0060363
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 2,5-Dichloro-4-oxohex-2-enedioate

Rxn ID	KEGG Reaction	Enzyme
R06835	2,5-Dichloro-carboxymethylenebut-2-en-4-olide + H2O <=> 2,5-Dichloro-4-oxohex-2-enedioate	4-carboxymethylenebut-2-en-4-olide lactonohydrolase

Table of KEGG human pathways containing 2,5-Dichloro-4-oxohex-2-enedioate

Pathway ID	Human Pathway	# of reactions
hsa01100	Metabolic pathways	1