Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44345
Common Name:	Arecaidine
Systematic Name:	1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid
RefMet Name:	Arecaidine
Synonyms:	[PubChem Synonyms]
Exact Mass:	141.0790 (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:	C7H11NO2
InChIKey:	DNJFTXKSFAMXQF-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	CN1CCC=C(C1)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10355
CHEBI ID:	2813
HMDB ID:	HMDB0030352
KEGG ID:	C10128
Chemspider ID:	9928
EPA CompTox DB:	DTXCID40120630
Plant Metabolite Hub(Pmhub):	MS000021404
PhytoHub ID:	PHUB000836

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	140.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.54 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	0.90
Molar Refractivity:	38.81
Fraction sp3 Carbons:	0.57
sp3 Carbons:	4

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