[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,4-trihydroxybenzoate
PubChem CID: 22524246
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,4-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Is Pains | True |
| Molecular Formula | C13H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUUSOIOWAGMHTM-PANHDGANSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,3,4-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -1.2809616782608697 |
| Inchi | InChI=1S/C13H16O10/c14-3-6-9(18)10(19)11(20)13(22-6)23-12(21)4-1-2-5(15)8(17)7(4)16/h1-2,6,9-11,13-20H,3H2/t6-,9-,10-,11-,13+/m1/s1 |
| Smiles | C1=CC(=C(C(=C1C(=O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sageretia Theezans (Plant) Rel Props:Source_db:cmaup_ingredients