RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199793
RefMet name	Octinoxate
Systematic name	2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
Synonyms	PubChem Synonyms
Exact mass	290.188195 (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	C18H26O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	122707 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
InChIKey	YBGZDTIWKVFICR-JLHYYAGUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC(CC)COC(=O)/C=C/c1ccc(cc1)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Phenylpropanoids
Sub Class	Cinnamic acids
Distribution of Octinoxate 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 Octinoxate
External Links
Pubchem CID	5355130
ChEBI ID	134750
HMDB ID	HMDB0061861
EPA CompTox	DTXCID905302
ChEMBL DB	CHEMBL1200608
Spectral data for Octinoxate standards
MassBank(EU)	View MS spectra