RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136775
RefMet name	1-O-Galloyl-beta-D-glucose
Systematic name	1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose
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	50277 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s 1
InChIKey	GDVRUDXLQBVIKP-HQHREHCSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(cc(c(c1O)O)O)C(=O)O[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	Polyketides
Main Class	Tannins
Sub Class	Tannins
Distribution of 1-O-Galloyl-beta-D-glucose in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 1-O-Galloyl-beta-D-glucose
External Links
Pubchem CID	124021
ChEBI ID	15834
KEGG ID	C01158
HMDB ID	HMDB0301708
MetaCyc ID	1-O-GALLOYL-BETA-D-GLUCOSE
PhytoHub DB	PHUB001425
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)