Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	71887
Common Name:	GUVACINE
Systematic Name:	1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride
RefMet Name:	Guvacine
Synonyms:	[PubChem Synonyms]
Exact Mass:	163.0400 (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:	C6H10ClNO2
InChIKey:	FGNUNVVTHHKDAM-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
SMILES:	C1C=C(CNC1)C(=O)O.Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11957555
Plant Metabolite Hub(Pmhub):	MS000021423

Calculated physicochemical properties (?):

Heavy Atoms:	9
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	123.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	49.33 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	0.56
Molar Refractivity:	34.19
Fraction sp3 Carbons:	0.50
sp3 Carbons:	3

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