Linamarin
Representations & DB's id
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| ChEBI: | CHEBI:16441 | |
|---|---|---|
| ChEMBL: | CHEMBL3039425 | |
| PubChem: | 11128 | |
| IUPAC: | 2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile | |
| Standard InChI: | InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 | |
| Standard InChI Key: | QLTCHMYAEJEXBT-ZEBDFXRSSA-N | |
| SMILES: | OC[C@H]1O[C@@H](OC(C#N)(C)C)[C@@H]([C@H]([C@@H]1O)O)O | |
Molecular propeties
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| AlogP: | -1.89 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 4 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 1 | |
| Molecular Weight: | 247.11 | |
| Topological polar surface area: | 123 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.9 | |
| Number of carbons: | 10 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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