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
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2486
KEGG ID:	C12946
Plant Metabolite Hub(Pmhub):	MS000023187

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