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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442507
CHEBI ID:	3157
HMDB ID:	HMDB0030267
KEGG ID:	C09915
EPA CompTox DB:	DTXCID60217778
Plant Metabolite Hub(Pmhub):	MS000021132

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