Compound: 18483-17-5
SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)c2cc(O)c(O)c(c2)O)COC(=O)c3cc(O)c(O)c(c3)O)c4cc(O)c(O)c(c4)O
InChIKey: RNKMOGIPOMVCHO-SJMVAQJGSA-N
Synonyms: 18483-17-5, 1,3,6-tri-O-galloyl-beta-D-glucose, CHEBI:24182, [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, ((2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, RefChem:634117, (2,3-dihydroxy-5-((3,4,5,6-tetrakis((3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl)oxy)oxan-2-yl)methoxycarbonyl)phenyl) 3,4,5-trihydroxybenzoate, Gallotannin, 1,3,6-Tri-O-galloyl-b-D-glucose, 1,3,6-tri-o-galloylglucose, 1,3,6-Trigalloylglucose, 1,3,6-Tri-O-galloyl-b-D-glucopyranose, UNII-O8718334XJ, (2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2,4-diyl bis(3,4,5-trihydroxybenzoate), O8718334XJ, 1,3,6-Trigalloyl glucose, beta-D-Glucopyranose 1,3,6-trigallate, Glucopyranose, 1,3,6-trigallate, beta-D-, beta-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), NSC 69861, Gallotannins, .beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate, 1,3,6-tri-o-galloyl-beta-d-glucopyranose, NSC-69861, .Tannin, MFCD06656305, J303.464J, Tannic acid (Corilagin), 1,3,6-tri-O-galloyl-glucose, CHEMBL389895, MEGxp0_001387, orb1297520, orb3139085, SCHEMBL1004538, DTXSID3041667, ACon1_002062, HY-N6006R, 1,3,6-Tri-O-galloyl--D-glucose, HY-N6006, C27H24O18, MSK166440, AKOS015965331, EBC-615754, MT12782, 1,3,6-Trigalloyl-?-D-glucose (TGG), NCGC00179867-01, NCGC00179867-02, 1,3,6-Tri-O-galloyl- beta -D-glucose, AC-20241, AC-38180, DA-49018, MS-30889, .beta.-D-Glucopyranose 1,3,6-trigallate, NP-005114, CS-0032136, Glucopyranose, 1,3,6-trigallate, .beta.-D-, C17458, E87143, 1,3,6-Tri-O-galloyl-beta-D-glucose (Standard), 1,3,6-Trigalloylglucose, >=95% (LC/MS-ELSD), 1,3,6-TRI-O-GALLOYL-.BETA.-D-GLUCOPYRANOSE, Q13423012, ?-D-Glucopyranose-1,3,6-tris(3,4,5-trihydroxybenzoate), 1,3,6-Tri-O-galloyl-beta-D-glucose, analytical standard, 1,3,6-tris(3,4,5-trihydroxybenzoate)beta-D-glucopyranose, beta-D-Glucopyranose-1,3,6-tris(3,4,5-trihydroxybenzoate, 1,3,6-Tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose, (2S,3R,4S,5R,6R)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C27H24O18
molecular_weight: 636.5 g/mol
exact_mass: 636.09626391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 10
heavy_atom_count: 45
topological_polar_surface_area: 311 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gallotannin is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It is functionally related to a gallic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3,6-Trigalloylglucose, or more specifically 1,3,6-Tri-O-galloyl-β-D-glucose, is a gallotannin. It can be found in Paeonia lactiflora and Terminalia chebula.