Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50869
Common Name:	(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
Systematic Name:	(2-chloro-5-oxo-2,5-dihydrofuran-2-yl)acetic acid
Synonyms:	[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:	WGZZDRVKIXVYEI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dihydrofurans [C0001983]
ClassyFire subclass:	Furanones [C0001982]
ClassyFire direct parent:	Butenolides [C0002223]
SMILES:	C1=CC(CC(=O)O)(Cl)OC1=O
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	35
CHEBI ID:	17337
Plant Metabolite Hub(Pmhub):	MS000018377

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