Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67914
Common Name:	N-Methyltetrahydropapaverine
Systematic Name:	(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
RefMet Name:	N-Methyltetrahydropapaverine
Synonyms:	EINECS 220-253-2; NSC 35045; AC1L2JSD; SureCN466528 [PubChem Synonyms]
Exact Mass:	357.1940 (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:	C21H27NO4
InChIKey:	KGPAYJZAMGEDIQ-KRWDZBQOSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoquinolines and derivatives [C0002566]
ClassyFire subclass:	Benzylisoquinolines [C0000054]
ClassyFire direct parent:	Benzylisoquinolines [C0000054]
MoNA MS spectra:	View MS spectra
SMILES:	CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(c(c1)OC)OC)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	343.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.16 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	3.78
Molar Refractivity:	102.36
Fraction sp3 Carbons:	0.43
sp3 Carbons:	9

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