Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67434
Common Name:	Listomin S
Systematic Name:	4-[3-(2-ethylhexylamino)-1-methyl-3-oxo-propoxy]-4-oxo-butanoic acid
RefMet Name:	Listomin S
Synonyms:	butoctamide semisuccinate; Butoctamide hydrogen succinate; M-2H; N-2-Ethylhexyl-beta-oxybutyramide semisuccinate [PubChem Synonyms]
Exact Mass:	315.2046 (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:	C16H29NO5
InChIKey:	CQONVBIGUJWUFE-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls
LIPID MAPS mainclass:	Fatty amides
LIPID MAPS subclass:	N-acyl amines
SMILES:	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	332.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	92.70 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.08
Molar Refractivity:	84.36
Fraction sp3 Carbons:	0.81
sp3 Carbons:	13

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