RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187296
RefMet name	Galloyl glucoside
Systematic name	(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
Synonyms	PubChem Synonyms
Exact mass	332.074347 (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	C13H16O10	View other entries in RefMet with this formula
Molecular descriptors
Molfile	204765 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	KGHSLXLLBHRMML-PHSPRSPYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CO[C@@H]1[C@H]([C@@H]([C@H](C(OC(=O)c2cc(c(c(c2)O)O)O)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Hydroxybenzoic acids
Distribution of Galloyl 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 Galloyl glucoside
External Links
ChEBI ID	228307
PhytoHub DB	PHUB000307
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)