2-O-Galloyl-(4S,6S)-gallagoyl-D-glucose
PubChem CID: 157009994
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| Compound Synonyms | 2-O-Galloyl-(4S,6S)-gallagoyl-D-glucose |
|---|---|
| Topological Polar Surface Area | 427.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Inchi Key | JMCHOJWVWCHHFC-MUAAPLJWSA-N |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-O-GALLOYL-4,6(S,S)-GALLAGOYL-D-GLUCOSE |
| Heavy Atom Count | 66.0 |
| Compound Name | 2-O-Galloyl-(4S,6S)-gallagoyl-D-glucose |
| Description | 2-o-galloyl-(4s,6s)-gallagoyl-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-o-galloyl-(4s,6s)-gallagoyl-d-glucose can be found in pomegranate, which makes 2-o-galloyl-(4s,6s)-gallagoyl-d-glucose a potential biomarker for the consumption of this food product. |
| Exact Mass | 920.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.092 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 920.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10S,11S,12R,13R,15R)-3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,35-trioxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(39),2,4,6,19,21,23,25,27,31,33,37-dodecaen-12-yl] 3,4,5-trihydroxybenzoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C41H28O25/c42-11-1-7(2-12(43)23(11)46)37(56)66-36-32(55)33-15(63-41(36)60)6-62-38(57)8-3-13(44)25(48)27(50)17(8)20-22-21-19-10(5-61-34(21)30(53)29(20)52)18(28(51)31(54)35(19)65-40(22)59)16-9(39(58)64-33)4-14(45)24(47)26(16)49/h1-4,15,32-33,36,41-55,60H,5-6H2/t15-,32+,33-,36-,41-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C6C7=C5COC8=C(C(=C(C9=C(C(=C(C=C9C(=O)O1)O)O)O)C(=C78)C(=O)O6)O)O)O)O)O)O)O |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H28O25 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all