Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48160
Common Name:	Homoarecoline
Systematic Name:	ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
RefMet Name:	Homoarecoline
Synonyms:	[PubChem Synonyms]
Exact Mass:	169.1103 (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:	C9H15NO2
InChIKey:	UNARQANIGOBIHM-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	CCOC(=O)C1=CCCN(C)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34167
CHEBI ID:	166574
HMDB ID:	HMDB0038321
Chemspider ID:	31488
Plant Metabolite Hub(Pmhub):	MS000059212

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	175.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	29.54 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	1.67
Molar Refractivity:	48.30
Fraction sp3 Carbons:	0.67
sp3 Carbons:	6

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