RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0108888
RefMet name	Fluvoxamino acid
Systematic name	(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
Synonyms	PubChem Synonyms
Exact mass	318.119127 (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	C14H17F3N2O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	73622 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H17F3N2O3/c15-14(16,17)11-6-4-10(5-7-11)12(19-22-9-8-18)2-1-3-13(20)21/h4-7H,1-3,8-9,18H2,(H,20,21)/b19-12+
InChIKey	KUIZEDQDELAFQK-XDHOZWIPSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F)CC(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Trifluoromethylbenzenes
Distribution of Fluvoxamino acid 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 Fluvoxamino acid
External Links
Pubchem CID	46781630
ChEBI ID	165202
HMDB ID	HMDB0060950
EPA CompTox	DTXCID701065228
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)