.beta-Penta-O-galloyl-D-glucose
PubChem CID: 374874
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| Compound Synonyms | .beta-Penta-O-galloyl-D-glucose, 2,3,4,5,6-Pentagalloylglucose, NSC653410, 1,2,3,4,6-Penta-O-galloyl-a-D-glucopyranose, 50678-27-8, 70470-10-9, penta-O-galloyl-alpha-D-glucopyranose, 1,2,3,4,6-penta-O-galloyl-D-glucopyranose, SCHEMBL12129801, SCHEMBL19619912, BDBM420321, [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate, BCP29751, NSC-653410, LS-15434, NCI60_018637, 1,2,3,4,6-Penta-O-galloyl-b-D-glucopyranose, 1,2,3,4,6-O-Pentagalloylglucose, beta-penta-O-galloyl-glucose, 1,2,3,4,6-Pentakis-O-(3,4,5-trihydroxybenzoyl)hexopyranose, [3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 67.0 |
| Description | 1,2,3,4,6-pentagalloylglucose is a member of the class of compounds known as tannins. Tannins are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 1,2,3,4,6-pentagalloylglucose is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2,3,4,6-pentagalloylglucose can be found in a number of food items such as winter squash, malabar spinach, chinese water chestnut, and sourdock, which makes 1,2,3,4,6-pentagalloylglucose a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C41H32O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJYNZEYHSMRWBK-UHFFFAOYSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -7.198 |
| Rotatable Bond Count | 16.0 |
| Logd | 7.07 |
| Compound Name | .beta-Penta-O-galloyl-D-glucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.118 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 940.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.209265483582093 |
| Inchi | InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2 |
| 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)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients