Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	145482
Common Name:	Carbinoxamine
Systematic Name:	{2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
Synonyms:	(±)-carbinoxamine; {2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine; 2-(p-chloro-?-(2-(dimethylamino)ethoxy)benzyl)pyridine; Carbinoxamin; Carbinoxamina; Carbinoxamine; Carbinoxamine base; Carbinoxaminum; Paracarbinoxamine [PubChem Synonyms]
Exact Mass:	290.1186 (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:	C16H19ClN2O
InChIKey:	OJFSXZCBGQGRNV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzylethers
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CCOC(c1ccc(cc1)Cl)c1ccccn1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2564
HMDB ID:	HMDB0014886
Drugbank ID:	DB00748
Plant Metabolite Hub(Pmhub):	MS000001454

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.