Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51888
Common Name:	Protoanemonin
Systematic Name:	5-methylenefuran-2(5H)-one
RefMet Name:	Protoanemonin
Synonyms:	5-methylene-2(5H)-furanone [PubChem Synonyms]
Exact Mass:	96.0211 (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:	C5H4O2
InChIKey:	RNYZJZKPGHQTJR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dihydrofurans
ClassyFire subclass:	Furanones
ClassyFire direct parent:	Butenolides
SMILES:	C=C1C=CC(=O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	66948
CHEBI ID:	28906
HMDB ID:	HMDB0060503
KEGG ID:	C07090
MetaCyc ID:	CPD-10640
EPA CompTox DB:	DTXCID8070837
Plant Metabolite Hub(Pmhub):	MS000019449

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