Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51535
Common Name:	Conessine
Systematic Name:	N,N-dimethylcon-5-enin-3beta-amine
RefMet Name:	Conessine
Synonyms:	Conessinum; Neriine; Roquessine [PubChem Synonyms]
Exact Mass:	356.3191 (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:	C24H40N2
InChIKey:	GPLGAQQQNWMVMM-MYAJQUOBSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Other Sterol lipids [ST00]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441082
CHEBI ID:	27965
HMDB ID:	HMDB0250436
EPA CompTox DB:	DTXCID30210014
Plant Metabolite Hub(Pmhub):	MS000165947

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	5
Aromatic Rings:	0
Rotatable Bonds:	1
van der Waals Molecular volume:	381.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	6.48 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	5.67
Molar Refractivity:	110.60
Fraction sp3 Carbons:	0.92
sp3 Carbons:	22

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.