Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68742
Common Name:	Anapheline
Systematic Name:	1,3-bis[(2S)-2-piperidyl]propan-2-one
RefMet Name:	Anapheline
Synonyms:	L-(+)-Anaferine; C06183; AC1L9A81; 1,3-bis[(2S)-piperidin-2-yl]propan-2-one [PubChem Synonyms]
Exact Mass:	224.1889 (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:	C13H24N2O
InChIKey:	JFMCQBGTUJUOAB-RYUDHWBXSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Piperidines
ClassyFire subclass:	Piperidines
ClassyFire direct parent:	Aliphatic heteromonocyclic compounds
SMILES:	C1CCN[C@@H](C1)CC(=O)C[C@@H]1CCCCN1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440934
CHEBI ID:	2702
KEGG ID:	C06183
EPA CompTox DB:	DTXCID60964093
Plant Metabolite Hub(Pmhub):	MS000019037

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.