Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43341
Common Name:	Nifedipine
Systematic Name:	3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
RefMet Name:	Nifedipine
Synonyms:	[PubChem Synonyms]
Exact Mass:	346.1165 (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:	C17H18N2O6
InChIKey:	HYIMSNHJOBLJNT-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:	CC1=C(C(c2ccccc2[N+](=O)[O-])C(=C(C)N1)C(=O)OC)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4485
CHEBI ID:	7565
HMDB ID:	HMDB0015247
KEGG ID:	C07266
Chemspider ID:	4330
EPA CompTox DB:	DTXCID60204426
Plant Metabolite Hub(Pmhub):	MS000000882

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	6
van der Waals Molecular volume:	320.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	107.77 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	7
logP:	2.18
Molar Refractivity:	88.41
Fraction sp3 Carbons:	0.29
sp3 Carbons:	5

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