RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0200074
RefMet name	Phenylmethylglycidic ester
Systematic name	ethyl 3-methyl-3-phenyloxirane-2-carboxylate
Synonyms	PubChem Synonyms
Exact mass	206.094294 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C12H14O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	45063 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	LQKRYVGRPXFFAV-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)C1C(C)(c2ccccc2)O1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic oxygen compounds
Main Class	Epoxides
Sub Class	Epoxides
Distribution of Phenylmethylglycidic ester in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Phenylmethylglycidic ester
External Links
Pubchem CID	6501
ChEBI ID	173581
HMDB ID	HMDB0031729
Chemspider ID	6255
EPA CompTox	DTXCID60591