Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69482
Common Name:	Securinine
Systematic Name:	8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one
Synonyms:	Virosecurinine; Securinin; Securinan-11-one; Securinine, (-)- [PubChem Synonyms]
Exact Mass:	217.1103 (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:	C13H15NO2
InChIKey:	SWZMSZQQJRKFBP-ZNVNOEFISA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indolizidines
ClassyFire subclass:	Indolizidines
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C1CCN2C3C=CC4=CC(=O)O[C@]4(C3)[C@H]2C1
Studies:	-

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External database links:

PubChem CID:	21823
KEGG ID:	C10614
EPA CompTox DB:	DTXCID80210004
Plant Metabolite Hub(Pmhub):	MS000012861

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.