Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	60336
Common Name:	4-vinylcyclohexene dioxide
Systematic Name:	3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
Synonyms:	1-Epoxyethyl-3,4-epoxycyclohexane; 1-Ethyleneoxy-3,4-epoxycyclohexane; 1-Vinyl-3-cyclohexene dioxide; 3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane; 3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane; 3-Oxiranyl-7-oxabicyclo(4.1.0)heptane; 4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane; 4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane; 4-Vinyl-1,2-cyclohexene diepoxide; 4-Vinyl-1-cyclohexene dioxide; 4-Vinylcyclohexene diepoxide; Vinyl cyclohexene diepoxide; Vinyl cyclohexene dioxide [PubChem Synonyms]
Exact Mass:	140.0837 (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:	C8H12O2
InChIKey:	OECTYKWYRCHAKR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Oxepanes [C0001729]
ClassyFire subclass:	Oxepanes [C0001729]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C1CC2C(CC1C1CO1)O2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7833
CHEBI ID:	59001
HMDB ID:	HMDB0246593
Plant Metabolite Hub(Pmhub):	MS000027077

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