Digallate
PubChem CID: 54711004
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| Compound Synonyms | digallate, CHEBI:17866, Gallate 3-monogallate, Gallate 3-O-gallate, Gallic acid 3-O-gallate, Gallic acid 3-O-gallic acid, Gallic acid 3-monogallic acid, 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate, Q27102674 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(5-carboxy-2,3-dihydroxyphenoxy)carbonyl-2,6-dihydroxyphenolate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C14H9O9- |
| Prediction Swissadme | 0.0 |
| Inchi Key | COVFEVWNJUOYRL-UHFFFAOYSA-M |
| Fcsp3 | 0.0 |
| Logs | -2.54 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.328 |
| Compound Name | Digallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.025 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 321.025 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 321.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.634032356521739 |
| Inchi | InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 |
| Smiles | C1=C(C=C(C(=C1O)[O-])O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients