Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53374
Common Name:	Pramocaine
Systematic Name:	4-[3-(4-butoxyphenoxy)propyl]morpholine
RefMet Name:	Pramocaine
Synonyms:	Pramocaine; Pramoxine; gamma-morpholinopropyl 4-n-butoxyphenyl ether; p-butoxyphenyl gamma-morpholinopropyl ether; pramocainum; proxazocain [PubChem Synonyms]
Exact Mass:	293.1991 (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:	C17H27NO3
InChIKey:	DQKXQSGTHWVTAD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol ethers [C0002341]
ClassyFire subclass:	Phenol ethers [C0002341]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CCCCOc1ccc(cc1)OCCCN1CCOCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4886
CHEBI ID:	8357
EPA CompTox DB:	DTXCID6020692
Plant Metabolite Hub(Pmhub):	MS000002767

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	9
van der Waals Molecular volume:	296.49 Å3 molecule-1
Toplogical Polar Sufrace Area:	33.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	4.96
Molar Refractivity:	87.65
Fraction sp3 Carbons:	0.65
sp3 Carbons:	11

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