Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70542
Common Name:	2,5-Dichloro-4-oxohex-2-enedioate
Systematic Name:	(E)-2,5-dichloro-4-oxo-hex-2-enedioic acid
RefMet Name:	2,5-Dichloro-4-oxohex-2-enedioate
Synonyms:	AC1NQZLN; C12835; (E)-2,5-dichloro-4-oxohex-2-enedioic acid [PubChem Synonyms]
Exact Mass:	225.9436 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C6H4Cl2O5
InChIKey:	PLPVRWUZGSFJJB-OWOJBTEDSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Halogenated fatty acids [FA0109]
SMILES:	C(=C(\C(=O)O)/Cl)\C(=O)C(C(=O)O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282172
LIPID MAPS ID:	LMFA01090152
HMDB ID:	HMDB0060363
KEGG ID:	C12835
Plant Metabolite Hub(Pmhub):	MS000023169

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y