Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68358
Common Name:	Tussilagine
Systematic Name:	methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
RefMet Name:	Tussilagine
Synonyms:	C10411; AC1L4G3Z; CTK5G8948 [PubChem Synonyms]
Exact Mass:	199.1208 (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:	C10H17NO3
InChIKey:	LADVYSUMGRTFSZ-QXFUBDJGSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyrrolizidines [C0000220]
ClassyFire subclass:	Pyrrolizidines [C0000220]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
SMILES:	C[C@]1(CN2CCC[C@H]2[C@@H]1C(=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	185071
CHEBI ID:	9782
HMDB ID:	HMDB0031820
KEGG ID:	C10411
Plant Metabolite Hub(Pmhub):	MS000021621

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