Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	147186
Common Name:	Capric dimethyl amine oxide
Systematic Name:	N,N-dimethyldecanamine oxide
Synonyms:	Capric dimethyl amine oxide; Decyl dimethyl amine oxide; Decylamine oxide; Decylamine-N,N-dimethyl-N-oxide; N,N-Dimethyl-1-decanamine-N-oxide; N,N-dimethyldecylamine N-oxide; N,N-Dimethyldecylamine oxide [PubChem Synonyms]
Exact Mass:	201.2093 (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:	C12H27NO
InChIKey:	ZRKZFNZPJKEWPC-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Aminoxides
ClassyFire direct parent:	Long-chain alkyl amine oxides
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCC[N+](C)(C)[O-]
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	62452
CHEBI ID:	41899
Drugbank ID:	DB02613
CHEMBL ID:	CHEMBL1232157
EPA CompTox DB:	DTXCID5022190
Plant Metabolite Hub(Pmhub):	MS000002143

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.