Ehretioside B
PubChem CID: 10425556
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| Compound Synonyms | Ehretioside B, 156368-84-2, 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile, AKOS032962434, NCGC00385550-01, FS-10431, CS-0024243, 2-(-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile, 2-(4-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C14H17NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVSMXONXCJBJIF-RKQHYHRCSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.186 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.444 |
| Compound Name | Ehretioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 311.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0589161818181818 |
| Inchi | InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glechoma Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients