(2S)-2-[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile
PubChem CID: 17751003
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| Compound Synonyms | SCHEMBL50173 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | KNDPSAIVRFVRBF-JOLBHGKHSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | (2S)-2-[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 313.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.08 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 313.26 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-2-[(2R,3R,4R,5S,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -1.2286425818181819 |
| Inchi | InChI=1S/C13H15NO8/c14-5-8(6-1-3-7(15)4-2-6)20-12-10(17)9(16)11(18)13(21-12)22-19/h1-4,8-13,15-19H/t8-,9-,10-,11+,12-,13-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OO)O)O)O)O |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H15NO8 |
- 1. Outgoing r'ship
FOUND_INto/from Borago Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Macadamia Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Wittrocki (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients