7-O-galloyl-sedoheptulose
PubChem CID: 42636959
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| Compound Synonyms | 7-O-galloyl-sedoheptulose, SCHEMBL2731285 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C14H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FECIIGWIXFGAPK-JHEVNIALSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.769 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.414 |
| Compound Name | 7-O-galloyl-sedoheptulose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 362.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.031220600000000154 |
| Inchi | InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2/t9-,11-,12-,13+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients