Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201162
Common Name:	Trachelanthine
Systematic Name:	[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methyl-butanoate
RefMet Name:	Trachelanthine
Synonyms:	[PubChem Synonyms]
Exact Mass:	301.1889 (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:	C15H27NO5
InChIKey:	DLNWZIVYKQXLTN-OVEUVTGNSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Pyrrolizidines
ClassyFire direct parent:	Pyrrolizidines
MoNA MS spectra:	View MS spectra
SMILES:	CC(C)[C@]([C@@H](C)O)(C(=O)OC[C@@H]1CC[N+]2(CCC[C@@H]12)[O-])O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	10523
Chemspider ID:	10086
Plant Metabolite Hub(Pmhub):	MS000013981

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