RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0111018
RefMet name	Toxyl angelate
Systematic name	[(2S,3R)-5-acetyl-2-isopropenyl-2,3-dihydrobenzofuran-3-yl] (Z)-2-methylbut-2-enoate
Synonyms	PubChem Synonyms
Exact mass	300.136160 (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	C18H20O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70858 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1
InChIKey	LQUPQVIPBLTZNW-WGTSBNPKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(/C)\C(=O)O[C@@H]1c2cc(ccc2O[C@H]1C(=C)C)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 Toxyl angelate 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 Toxyl angelate
External Links
Pubchem CID	11953921
ChEBI ID	9646
KEGG ID	C08981
EPA CompTox	DTXCID501076776
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)