Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51910
Common Name:	Strychnine
Systematic Name:	strychnidin-10-one
RefMet Name:	Strychnine
Synonyms:	Strychnin [PubChem Synonyms]
Exact Mass:	334.1681 (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:	C21H22N2O2
InChIKey:	QMGVPVSNSZLJIA-FVWCLLPLSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Strychnos alkaloids [C0002749]
ClassyFire subclass:	Strychnos alkaloids [C0002749]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)[C@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]3[C@H]6[C@H]5C[C@@H]14
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:	441071
CHEBI ID:	28973
NP-MRD ID(NMR):	NP0000001
EPA CompTox DB:	DTXCID80196697

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	7
Aromatic Rings:	1
Rotatable Bonds:	0
van der Waals Molecular volume:	300.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	34.85 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	4
logP:	3.81
Molar Refractivity:	96.42
Fraction sp3 Carbons:	0.57
sp3 Carbons:	12

Human Pathway links:

REACTOME pathways containing this metabolite

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