Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	73622
Common Name:	Fluvoxamino acid
Systematic Name:	(5E)-5-[(2-aminoethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
RefMet Name:	Fluvoxamino acid
Synonyms:	Fluvoxamine acid [PubChem Synonyms]
Exact Mass:	318.1191 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H17F3N2O3
InChIKey:	KUIZEDQDELAFQK-XDHOZWIPSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Trifluoromethylbenzenes [C0004551]
ClassyFire direct parent:	Trifluoromethylbenzenes [C0004551]
SMILES:	C(C/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	46781630
HMDB ID:	HMDB0060950
EPA CompTox DB:	DTXCID701065228
Plant Metabolite Hub(Pmhub):	MS000241041

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y