Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5725
Common Name:	Tuberonic acid glucoside
Systematic Name:	(1R,2S)-3-oxo-2-(5'-O-beta-D-glucopyranosyloxy-2'Z-pentenyl)-cyclopentaneacetic acid
RefMet Name:	Tuberonic acid glucoside
Synonyms:	Tuberonic acid glucoside [PubChem Synonyms]
Exact Mass:	388.1733 (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:	C18H28O9
InChIKey:	JFDNMLUPLXZXGV-OAIXPKHMSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty acyl glycosides [FA13]
LIPID MAPS subclass:	Fatty acyl glycosides of mono- and disaccharides [FA1301]
MoNA MS spectra:	View MS spectra
SMILES:	C(=C\C[C@H]1[C@H](CCC1=O)CC(=O)O)\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52922085
LIPID MAPS ID:	LMFA13010032
CHEBI ID:	37419
KEGG ID:	C08558
EPA CompTox DB:	DTXCID101070314
Plant Metabolite Hub(Pmhub):	MS000015007

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