Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201143
Common Name:	Intermedine N-oxide
Systematic Name:	[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate
RefMet Name:	Intermedine N-oxide
Synonyms:	[PubChem Synonyms]
Exact Mass:	315.1682 (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:	C15H25NO6
InChIKey:	DNAWGBOKUFFVMB-JXSDSIQZSA-N
ClassyFire superclass:	Alkaloids and derivatives
ClassyFire direct parent:	Alkaloids and derivatives
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)[C@]([C@@H](C)O)(C(=O)OCC1=CC[N+]2(CC[C@H]([C@@H]12)O)[O-])O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	340066
Chemspider ID:	301477

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