[(2S,3S,4R,5S)-2,3,4-trihydroxy-6-oxo-5-(3,4,5-trihydroxybenzoyl)oxyhexyl] 3,4,5-trihydroxybenzoate
PubChem CID: 162911596
Connections displayed (default: 10).
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| Topological Polar Surface Area | 252.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3S,4R,5S)-2,3,4-trihydroxy-6-oxo-5-(3,4,5-trihydroxybenzoyl)oxyhexyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H20O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKUMECHNWXWONJ-DACLVMHWSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.283 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.401 |
| Compound Name | [(2S,3S,4R,5S)-2,3,4-trihydroxy-6-oxo-5-(3,4,5-trihydroxybenzoyl)oxyhexyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6852456705882362 |
| Inchi | InChI=1S/C20H20O14/c21-5-14(34-20(32)8-3-11(24)16(28)12(25)4-8)18(30)17(29)13(26)6-33-19(31)7-1-9(22)15(27)10(23)2-7/h1-5,13-14,17-18,22-30H,6H2/t13-,14+,17-,18-/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]([C@@H]([C@H]([C@@H](C=O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alphitonia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glossocalyx Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helianthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Indigofera Linnaei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Quercus Gilva (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Reaumuria Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Syringa Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients