RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153873
RefMet name	Tuberonic acid glucoside
Systematic name	(1R,2S)-3-oxo-2-(5'-O-beta-D-glucopyranosyloxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms	PubChem Synonyms
Exact mass	388.173335 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C18H28O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	5725 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2, (H,21,22)/b2-1-/t10-,11+,13-,15?,16?,17?,18-/m1/s1
InChIKey	JFDNMLUPLXZXGV-OAIXPKHMSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acyl glycosides
Sub Class	Fatty acyl glycosides
Distribution of Tuberonic acid glucoside in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Tuberonic acid glucoside
External Links
Pubchem CID	52922085
LIPID MAPS	LMFA13010032
ChEBI ID	37419
KEGG ID	C08558
EPA CompTox	DTXCID101070314
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)