Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69905
Common Name:	Anatalline
Systematic Name:	3-[2-(3-pyridyl)-4-piperidyl]pyridine
Synonyms:	CIS-2,4-DI(3-PYRIDYL)PIPERIDINE; AC1L9FBR; SureCN5912286; rac Anatalline (cis/trans mixture) [PubChem Synonyms]
Exact Mass:	239.1422 (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:	C15H17N3
InChIKey:	COWQBMIVVHLMNO-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives
SMILES:	c1cc(cnc1)C1CCNC(C1)c1cccnc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443848
KEGG ID:	C12454
EPA CompTox DB:	DTXCID50964527
Plant Metabolite Hub(Pmhub):	MS000023107

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.