Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44728
Common Name:	2,2,6,6-Tetramethyl-4-piperidinone
Systematic Name:	2,2,6,6-tetramethylpiperidin-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	155.1310 (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:	C9H17NO
InChIKey:	JWUXJYZVKZKLTJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Piperidines
ClassyFire subclass:	Piperidinones
ClassyFire direct parent:	Piperidinones
Massbank MS spectra:	View MS spectra
SMILES:	CC1(C)CC(=O)CC(C)(C)N1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	13220
CHEBI ID:	292773
HMDB ID:	HMDB0031179
Chemspider ID:	12665
EPA CompTox DB:	DTXCID2021527
Marine Natural Products DB:	CMNPD5149
Plant Metabolite Hub(Pmhub):	MS000014636

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.