Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35228
Common Name:	Lokundjoside
Systematic Name:	3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,11alpha,14-trihydroxy-5beta-card-20(22)-enolide
RefMet Name:	Lokundjoside
Synonyms:	Bipindogenin 3-O-alpha-L-rhamnoside; Cuspidoside; Locundioside; Lokundjoside [PubChem Synonyms]
Exact Mass:	552.2935 (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:	C29H44O10
InChIKey:	WRORFDCUNLGVJF-WGLBOFLQSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cardanolides and derivatives [ST0112]
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@@]2(C1)O)[C@]1(CC[C@H](C2=CC(=O)OC2)[C@@]1(C)C[C@H]3O)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441865
LIPID MAPS ID:	LMST01120014
CHEBI ID:	27799
KEGG ID:	C08874
Plant Metabolite Hub(Pmhub):	MS000114191

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