Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42867
Common Name:	Lercanidipine
Systematic Name:	3-{1-[(3,3-diphenylpropyl)(methyl)amino]-2-methylpropan-2-yl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	611.2995 (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:	C36H41N3O6
InChIKey:	ZDXUKAKRHYTAKV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
Massbank MS spectra:	View MS spectra
SMILES:	CC1=C(C(c2cccc(c2)[N+](=O)[O-])C(=C(C)N1)C(=O)OC(C)(C)CN(C)CCC(c1ccccc1)c1ccccc1)C(=O)OC
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	65866
CHEBI ID:	518487
HMDB ID:	HMDB0014669
Chemspider ID:	59276
EPA CompTox DB:	DTXCID40197160
Plant Metabolite Hub(Pmhub):	MS000004471

Calculated physicochemical properties (?):

Heavy Atoms:	45
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	14
van der Waals Molecular volume:	598.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	111.01 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	7.33
Molar Refractivity:	174.89
Fraction sp3 Carbons:	0.33
sp3 Carbons:	12

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