Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53018
Common Name:	Boschniakine
Systematic Name:	(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbaldehyde
RefMet Name:	Boschniakine
Synonyms:	(R)-6,7-dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehyde; (R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde; Boschniakine [PubChem Synonyms]
Exact Mass:	161.0841 (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:	C10H11NO
InChIKey:	OPRAONAUWNNOOV-SSDOTTSWSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridine carboxaldehydes [C0002212]
ClassyFire direct parent:	Pyridine carboxaldehydes [C0002212]
SMILES:	C[C@@H]1CCc2c(cncc12)C=O
Studies:	Available studies (via RefMet name)

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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