Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50419
Common Name:	cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide
Systematic Name:	(2E)-[4-chloro-5-oxofuran-2(5H)-ylidene]acetic acid
RefMet Name:	cis-2-Chloro-4-carboxymethylenebut-2-en-1,4-olide
Synonyms:	[PubChem Synonyms]
Exact Mass:	173.9720 (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:	C6H3ClO4
InChIKey:	ADSGHWJRPOXXTD-NSCUHMNNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dihydrofurans
ClassyFire subclass:	Furanones
ClassyFire direct parent:	Butenolides
SMILES:	C1=C(C(=O)O/C/1=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:	5280718
CHEBI ID:	16211
HMDB ID:	HMDB0060455
Plant Metabolite Hub(Pmhub):	MS000018464

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