Glucogallin, beta
PubChem CID: 250398
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| Compound Synonyms | NSC69864, GLUCOGALLIN, BETA, SCHEMBL13430935, NSC-69864 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Description | Isolated from the underground part of burnet bloodwort (Sanguisorba officinalis). Methyl 6-O-digalloyl-beta-D-glucopyranoside is found in green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C13H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGVDLJNNDOFWKT-UHFFFAOYSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.192 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.094 |
| Synonyms | Methyl 6-O-digalloyl-b-D-glucopyranoside |
| Compound Name | Glucogallin, beta |
| 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 |
| Esol | -0.5879616782608695 |
| Inchi | InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients