Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52862
Common Name:	3-chloro-cis,cis-muconic acid
Systematic Name:	(2E,4Z)-3-chlorohexa-2,4-dienedioic acid
RefMet Name:	3-Chloro-cis,cis-muconic acid
Synonyms:	(E,Z)-3-chloro-2,4-hexadienedioic acid; 3-Chloro-cis,cis-muconate [PubChem Synonyms]
Exact Mass:	175.9876 (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:	C6H5ClO4
InChIKey:	ICMVYBXQDUXEEE-BXTBVDPRSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Halogenated fatty acids [FA0109]
SMILES:	C(=CC(=O)O)C(=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:	5280608
LIPID MAPS ID:	LMFA01090153
CHEBI ID:	1472
KEGG ID:	C03585
Plant Metabolite Hub(Pmhub):	MS000017991

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