Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	58802
Common Name:	(S)-azelastine
Systematic Name:	4-(4-chlorobenzyl)-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
RefMet Name:	Azelastine
Synonyms:	[PubChem Synonyms]
Exact Mass:	381.1608 (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:	C22H24ClN3O
InChIKey:	MBUVEWMHONZEQD-SFHVURJKSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Benzodiazines [C0004789]
ClassyFire direct parent:	Phthalazinones [C0000209]
MoNA MS spectra:	View MS spectra
SMILES:	CN1CCC[C@@H](CC1)n1c(=O)c2ccccc2c(Cc2ccc(cc2)Cl)n1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12831281
CHEBI ID:	55363
HMDB ID:	HMDB0015107
Plant Metabolite Hub(Pmhub):	MS000007859

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