Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42956
Common Name:	Dexmedetomidine
Systematic Name:	4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	200.1313 (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:	C13H16N2
InChIKey:	CUHVIMMYOGQXCV-NSHDSACASA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Xylenes [C0004208]
ClassyFire direct parent:	o-Xylenes [C0004210]
SMILES:	Cc1cccc(c1C)[C@H](C)c1c[nH]cn1
Studies:	-

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External database links:

PubChem CID:	5311068
CHEBI ID:	4466
HMDB ID:	HMDB0014771
KEGG ID:	C07450
Chemspider ID:	4470605
EPA CompTox DB:	DTXCID1028233
Plant Metabolite Hub(Pmhub):	MS000004592

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