Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49664
Common Name:	Norpropoxyphene
Systematic Name:	3-methyl-4-(methylamino)-1,2-diphenylbutan-2-yl propanoate
RefMet Name:	Norpropoxyphene
Synonyms:	[PubChem Synonyms]
Exact Mass:	325.2042 (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:	C21H27NO2
InChIKey:	IKACRWYHQXOSGM-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Stilbenes [C0000253]
ClassyFire subclass:	Stilbenes [C0000253]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
MoNA MS spectra:	View MS spectra
SMILES:	CCC(=O)OC(Cc1ccccc1)(C(C)CNC)c1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	18804
HMDB ID:	HMDB0041962
Chemspider ID:	17756
EPA CompTox DB:	DTXCID40196451
Plant Metabolite Hub(Pmhub):	MS000007282

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	9
van der Waals Molecular volume:	335.44 Å3 molecule-1
Toplogical Polar Sufrace Area:	38.33 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	4.22
Molar Refractivity:	98.23
Fraction sp3 Carbons:	0.38
sp3 Carbons:	8

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