1,4,6-Trigalloyl-beta-D-glucopyranose
PubChem CID: 14284610
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| Compound Synonyms | 1,4,6-Trigalloyl-beta-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Description | Tannin isolated from green tea. 1,4,6-Trigalloyl-beta-D-glucopyranose is found in tea and pomegranate. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dihydroxy-3,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | 0.4 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C27H24O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUAXOYITDJNGFM-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 1,4,6-tri-O-Galloyl-beta-D-glucose, 1,4,6-Trigalloyl-b-D-glucopyranose, 1,4,6-Trigalloyl-β-D-glucopyranose, 1,4,6-Tri-O-galloyl-beta-D-glucose, [4,5-Dihydroxy-3,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid |
| Compound Name | 1,4,6-Trigalloyl-beta-D-glucopyranose |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.096 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -3.6489202000000023 |
| Inchi | InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-23(44-25(40)9-3-13(30)19(35)14(31)4-9)21(37)22(38)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)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tannins |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all