1,2,6-Trigalloyl-beta-D-glucopyranose
PubChem CID: 3357644
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| Compound Synonyms | 1,2,6-Trigalloyl-beta-D-glucopyranose, 1,2,6-Tri-O-galloyl-beta-D-glucose, [3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, (3,4-dihydroxy-5,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate, (3,4-Dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid, [3,4-Dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid, beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate), 1,2,6-Trigalloyl-b-D-glucopyranose, 1,2,6-Trigalloyl-I2-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Description | Isolated from Rubus fruticosus (blackberry) and Rubus idaeus (raspberry). 1,2,6-Trigalloyl-beta-D-glucopyranose is found in many foods, some of which are fruits, pomegranate, garden rhubarb, and red raspberry. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Tannins |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Molecular Formula | C27H24O18 |
| Inchi Key | LLENXGNWVNSBQG-UHFFFAOYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1-O,2-O,6-O-Trigalloyl-beta-D-glucose, 1,2,6-tri-O-Galloyl-beta-D-glucose, beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate), 1,2,6-Trigalloyl-b-D-glucopyranose, 1,2,6-Trigalloyl-β-D-glucopyranose, 1,2,6-Tri-O-galloyl-beta-D-glucose, [3,4-Dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid |
| Compound Name | 1,2,6-Trigalloyl-beta-D-glucopyranose |
| Kingdom | Organic compounds |
| Exact Mass | 636.096 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 636.096 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 636.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Inchi | InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tannins |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all