Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	122975
Common Name:	N,N-Dimethyldodecan-1-Amine Oxide
Systematic Name:	N,N-dimethyldodecan-1-amine oxide
RefMet Name:	N,N-Dimethyldodecylamine N-oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	229.2406 (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:	C14H31NO
InChIKey:	SYELZBGXAIXKHU-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:	CCCCCCCCCCCC[N+](C)(C)[O-]
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15433
CHEBI ID:	131762
CHEMBL ID:	CHEMBL1233973
EPA CompTox DB:	DTXCID8042
Plant Metabolite Hub(Pmhub):	MS000007896

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	11
van der Waals Molecular volume:	270.55 Å3 molecule-1
Toplogical Polar Sufrace Area:	23.06 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	2
logP:	4.77
Molar Refractivity:	72.68
Fraction sp3 Carbons:	1
sp3 Carbons:	14

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.