Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43292
Common Name:	Nitrendipine
Systematic Name:	3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
RefMet Name:	Nitrendipine
Synonyms:	[PubChem Synonyms]
Exact Mass:	360.1321 (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:	C18H20N2O6
InChIKey:	PVHUJELLJLJGLN-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]
Massbank MS spectra:	View MS spectra
SMILES:	CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4507
CHEBI ID:	7582
HMDB ID:	HMDB0015187
KEGG ID:	C07713
Chemspider ID:	4351
EPA CompTox DB:	DTXCID10209305
Plant Metabolite Hub(Pmhub):	MS000001841

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	7
van der Waals Molecular volume:	337.96 Å3 molecule-1
Toplogical Polar Sufrace Area:	107.77 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	2.85
Molar Refractivity:	93.51
Fraction sp3 Carbons:	0.33
sp3 Carbons:	6

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