RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159962
RefMet name	Tremetone
Systematic name	1-[(2R)-2-isopropenyl-2,3-dihydrobenzofuran-5-yl]ethanone
Synonyms	PubChem Synonyms
Exact mass	202.099380 (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	C13H14O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	67944 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H14O2/c1-8(2)13-7-11-6-10(9(3)14)4-5-12(11)15-13/h4-6,13H,1,7H2,2-3H3/t13-/m1/s1
InChIKey	UVYUUQGGBNKRFU-CYBMUJFWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C(C)[C@H]1Cc2cc(ccc2O1)C(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Benzofurans
Sub Class	Benzofurans
Distribution of Tremetone 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 Tremetone
External Links
Pubchem CID	78673
ChEBI ID	9656
KEGG ID	C08992
HMDB ID	HMDB0259119
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)