Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	130016
Common Name:	Dl-Anabasine
Systematic Name:	3-piperidin-2-ylpyridine
RefMet Name:	Anabasine
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.1157 (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:	C10H14N2
InChIKey:	MTXSIJUGVMTTMU-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1CCNC(C1)c1cccnc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2181
CHEBI ID:	28986
HMDB ID:	HMDB0004350
NP-MRD ID(NMR):	NP0000006
CHEMBL ID:	CHEMBL280963
Plant Metabolite Hub(Pmhub):	MS000002288

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	2
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	160.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	24.92 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.18
Molar Refractivity:	49.32
Fraction sp3 Carbons:	0.5
sp3 Carbons:	5

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.