Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70039
Common Name:	HELIOTRINE
Systematic Name:	[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3R)-2-hydroxy-2-isopropyl-3-methoxy-butanoate
RefMet Name:	Heliotrine
Synonyms:	Heliotron; 7S-Heliotrine; (+)-Heliotrine; CCRIS 9196 [PubChem Synonyms]
Exact Mass:	313.1889 (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:	C16H27NO5
InChIKey:	LMFKRLGHEKVMNT-UJDVCPFMSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)[C@]([C@@H](C)OC)(C(=O)OCC1=CCN2CC[C@@H]([C@@H]12)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	906426
CHEBI ID:	5643
KEGG ID:	C10324
Plant Metabolite Hub(Pmhub):	MS000013898

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