| Phytochemical Name : Amygdalin |
| PCNDIDA0124 |
| Pubchem CID : 656516 |
| Molecular formula: C20H27NO11 |
| Canonical SMILES : C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O |
Synonymes : amygdalin|29883-15-6|(R)-Amygdalin|D-Amygdalin|(R)-Laenitrile|(R)-Amygdaloside|Amygdaloside|R-Amygdalin|D(-)-Mandelonitrile-beta-D-gentiobioside|Vitamin B17|D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside|UNII-214UUQ9N0H|NSC-15780|214UUQ9N0H|CHEBI:17019|HSDB 3559|Mandelonitrile-beta-gentiobioside|EINECS 249-925-3|BRN 0066856|DTXSID00897159|5-17-08-00118 (Beilstein Handbook Reference)|Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-|(-)-D-mandelonitrile beta-D-gentiobioside|D-(-)-mandelonitrile-beta-D-gentiobioside|NSC 15780|(R)-alpha-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile|(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile|(R)-2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile|(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile|6-O-BETA-D-GLUCOSIDO-BETA-D-GLUCOSIDE|Mandelonitrile gentiobioside|NSC251222|Mandelonitrile beta Gentiobioside|C20-H27-N-O11|(2R)-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)(phenyl)acetonitrile|AMYGDALIN [MI]|AMYGDALIN [HSDB]|bmse000139|AMYGDALIN [WHO-DD]|Amygdalin (Vitamin B17)|MLS002473175|SCHEMBL131406|CHEMBL461727|(alpha R)-alpha-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]benzeneacetonitrile|DTXCID701326581|HMS2205O07|AMY33421|Benzeneacetonitrile, .alpha.-[(6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranosyl)oxy]-, (.alpha.R)-|HY-N0190|s2260|AKOS016034288|CCG-269308|CS-6162|DS-7377|SMP1_000103|AC-27315|SMR001397267|C08325|A820093|Q410215|(2R)-((6-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GLUCOPYRANOSYL)OXY)(PHENYL)ACETONITRILE|(R)-alpha-((6-O-beta-D-glucopyranosyl-beta-D- glucopyranosyl)oxy)benzeneacetonitrile|(R)-ALPHA-((6-O-BETA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSYL)OXY)BENZENEACETONITR ILE|Benzeneacetonitrile,a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-, (aR)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 0.820 |
| Log Po/w (XLOGP3) : -2.710 |
| Log Po/w (WLOGP) : -3.430 |
| Log Po/w (MLOGP) : -3.580 |
| Log Po/w (SILICOS-IT) : -2.710 |
| Consensus Log Po/w : -2.320 |