[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 4628122
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| Compound Synonyms | b-glucogallin, 1-Galloylglucose, 1-Galloyl-glucose, D-Glucose 1-(3,4,5-trihydroxybenzoate), Gallic acid hexoside, 1-O-Galloyl-b-D-glucopyranose, SCHEMBL1315483, SCHEMBL22504483, CHEBI:190910, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from various plants, e.g. Rheum officinale (Chinese rhubarb), Eucalyptus subspecies 1-Glucosyl gallate is found in tea and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Tannins |
| Xlogp | -1.4 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C13H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDVRUDXLQBVIKP-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 1-Galloyl-glucose, 1-Galloylglucose, 1-Glucosyl gallate, 1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose, 1-O-Galloyl-b-D-glucopyranose, 3,4,5-Trihydroxybenzoyl glucoside, b-Glucogallin, beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate), D-Glucose 1-(3,4,5-trihydroxybenzoate), Β-glucogallin, 1-O-(3,4,5-Trihydroxybenzoyl)-beta-D-glucopyranose, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoic acid, 1-Glucosyl gallic acid, 1-O-Galloylglucose, Galloylglucose, 1-O-Galloyl-beta-D-glucose, Glucogallin |
| Compound Name | [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 332.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -0.9344616782608696 |
| 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 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)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