1-O-(2-hydroxybenzoyl)-D-glucopyranose
PubChem CID: 54478488
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| Compound Synonyms | D-glucosyl salicylate, 1-O-salicyl-D-glucose, salicylate-D-glucose ester, SCHEMBL4652290, CHEBI:133564, 1-O-(2-hydroxybenzoyl)-D-glucose, 1-O-(2-hydroxybenzoyl)-D-glucopyranose |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C13H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNHKMZHWRNMFCU-TWEVDUBQSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 1-O-(2-hydroxybenzoyl)-D-glucopyranose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.085 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5482591714285712 |
| Inchi | InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13?/m1/s1 |
| Smiles | C1=CC=C(C(=C1)C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients