Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68495
Common Name:	Anatoxin A
Systematic Name:	1-(9-azabicyclo[4.2.1]non-4-en-5-yl)ethanone
RefMet Name:	Anatoxin A
Synonyms:	(+)-Anatoxin; SureCN160708; AC1L8S0X; 1-[(1S,6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone [PubChem Synonyms]
Exact Mass:	165.1154 (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:	C10H15NO
InChIKey:	SGNXVBOIDPPRJJ-PSASIEDQSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Anatoxins [C0001465]
ClassyFire subclass:	Anatoxins [C0001465]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	CC(=O)C1=CCC[C@@H]2CC[C@H]1N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	431734
HMDB ID:	HMDB0248385
KEGG ID:	C10841
Natural Products Atlas ID:	NP020384
Plant Metabolite Hub(Pmhub):	MS000021961

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