Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)-
PubChem CID: 158942
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| Compound Synonyms | 86402-41-7, Glucoacetosyringone, Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)-, acetosyringyl-beta-glucoside, CHEMBL517838, SCHEMBL8977542, DTXSID401006807, 4-Acetyl-2,6-dimethoxyphenyl hexopyranoside |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Is Pains | False |
| Molecular Formula | C16H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUZMLNQKLRRREC-SSZWKKLZSA-N |
| Fcsp3 | 0.5625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Ethanone, 1-(4-(beta-D-glucopyranosyloxy)-3,5-dimethoxyphenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 358.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 358.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3015266000000003 |
| Inchi | InChI=1S/C16H22O9/c1-7(18)8-4-9(22-2)15(10(5-8)23-3)25-16-14(21)13(20)12(19)11(6-17)24-16/h4-5,11-14,16-17,19-21H,6H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1 |
| Smiles | CC(=O)C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients