Metabolomics Structure Database

 
MW REGNO: 42757
Common Name:Nimodipine
Systematic Name:3-(2-methoxyethyl) 5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
RefMet Name:Nimodipine
Synonyms: [PubChem Synonyms]
Exact Mass:
418.1740 (neutral)    Calculate m/z:
Formula:C21H26N2O7
InChIKey:UIAGMCDKSXEBJQ-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Pyridines and derivatives [C0000089]
ClassyFire subclass:Hydropyridines [C0002224]
ClassyFire direct parent:Dihydropyridinecarboxylic acids and derivatives [C0001562]
MoNA MS spectra:View MS spectra
SMILES:CC(C)OC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCOC)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:4497
CHEBI ID:7575
HMDB ID:HMDB0014537
KEGG ID:C07267
Chemspider ID:4341
EPA CompTox DB:DTXCID90209303
Plant Metabolite Hub(Pmhub):MS000001839

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

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