Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70773
Common Name:	2-Chloromaleylacetate
Systematic Name:	(E)-2-chloro-4-oxo-hex-2-enedioic acid
RefMet Name:	2-Chloromaleylacetate
Synonyms:	C06329; (E)-2-Chloro-4-oxo-2-hexenedioic acid; 2-Hexenedioic acid, 2-chloro-4-oxo-, (E)- [PubChem Synonyms]
Exact Mass:	191.9826 (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:	C6H5ClO5
InChIKey:	QOHGUQUQCPIROQ-DAFODLJHSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Keto acids and derivatives [C0000389]
ClassyFire subclass:	Medium-chain keto acids and derivatives [C0001415]
ClassyFire direct parent:	Medium-chain keto acids and derivatives [C0001415]
SMILES:	C(=C(C(=O)O)/Cl)C(=O)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9776838
CHEBI ID:	28489
HMDB ID:	HMDB0060347
KEGG ID:	C06329
Plant Metabolite Hub(Pmhub):	MS000019092

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