Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38693
Common Name:	Loratadine
Systematic Name:	ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
RefMet Name:	Loratadine
Synonyms:	[PubChem Synonyms]
Exact Mass:	382.1448 (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:	C22H23ClN2O2
InChIKey:	JCCNYMKQOSZNPW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzocycloheptapyridines [C0002351]
ClassyFire subclass:	Benzocycloheptapyridines [C0002351]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3cccnc23)Cl)CC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3957
CHEBI ID:	6538
HMDB ID:	HMDB0005000
KEGG ID:	C06818
Chemspider ID:	3820
METLIN ID:	1021
EPA CompTox DB:	DTXCID903224
Plant Metabolite Hub(Pmhub):	MS000001675

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	351.59 Å3 molecule-1
Toplogical Polar Sufrace Area:	42.43 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	5.74
Molar Refractivity:	108.42
Fraction sp3 Carbons:	0.36
sp3 Carbons:	8

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