Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53263
Common Name:	Loxtidine
Systematic Name:	[1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol
RefMet Name:	Loxtidine
Synonyms:	Lavoltidine; Loxtidina; Loxtidine; Loxtidinum [PubChem Synonyms]
Exact Mass:	359.2321 (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:	C19H29N5O2
InChIKey:	VTLNPNNUIJHJQB-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Piperidines [C0000195]
ClassyFire subclass:	Benzylpiperidines [C0003087]
ClassyFire direct parent:	N-benzylpiperidines [C0002622]
SMILES:	Cn1c(NCCCOc2cccc(c2)CN2CCCCC2)nc(CO)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	55473
CHEBI ID:	6550
HMDB ID:	HMDB0254182
EPA CompTox DB:	DTXCID80785
Plant Metabolite Hub(Pmhub):	MS000022590

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