Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43065
Common Name:	Olopatadine
Systematic Name:	2-[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]acetic acid
RefMet Name:	Olopatadine
Synonyms:	[PubChem Synonyms]
Exact Mass:	337.1678 (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:	C21H23NO3
InChIKey:	JBIMVDZLSHOPLA-LSCVHKIXSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzoxepines [C0001910]
ClassyFire subclass:	Dibenzoxepines [C0001988]
ClassyFire direct parent:	Dibenzoxepines [C0001988]
Massbank MS spectra:	View MS spectra
SMILES:	CN(C)CC/C=C /c2ccccc2COc2ccc(cc12)CC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281071
CHEBI ID:	7769
HMDB ID:	HMDB0014906
KEGG ID:	C07789
Chemspider ID:	4444528
EPA CompTox DB:	DTXCID20810401
Plant Metabolite Hub(Pmhub):	MS000002725

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