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Amygdalin

PubChem CID: 656516

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Compound Synonyms amygdalin, 29883-15-6, (R)-Amygdalin, D-Amygdalin, (R)-Laenitrile, (R)-Amygdaloside, Amygdaloside, R-Amygdalin, D(-)-Mandelonitrile-beta-D-gentiobioside, 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, NSC 15780, BRN 0066856, DTXSID00897159, 5-17-08-00118 (Beilstein Handbook Reference), Benzeneacetonitrile,a-[(6-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-, (aR)-, Benzeneacetonitrile, alpha-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-, (-)-D-mandelonitrile beta-D-gentiobioside, D-(-)-mandelonitrile-beta-D-gentiobioside, (R)-alpha-((6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy)benzeneacetonitrile, (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, NSC251222, Mandelonitrile beta Gentiobioside, (2R)-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)(phenyl)acetonitrile, AMYGDALIN [MI], AMYGDALIN [HSDB], bmse000139, AMYGDALIN [WHO-DD], MLS002473175, SCHEMBL131406, CHEMBL461727, DTXCID701326581, HMS2205O07, HY-N0190, s2260, AKOS016034288, CCG-269308, CS-6162, DS-7377, SMP1_000103, (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, AC-27315, SMR001397267, NS00015336, C08325, Q410215, BRD-K03504028-001-07-6, (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, 249-925-3
Topological Polar Surface Area 202.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 638.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id P01730, P83916, O42275, P81908, Q9NPD5, Q9Y6L6, n.a., Q9NYV7, P23739, P0DTD1
Iupac Name (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
Prediction Hob 0.0
Xlogp -2.7
Molecular Formula C20H27NO11
Prediction Swissadme 0.0
Inchi Key XUCIJNAGGSZNQT-JHSLDZJXSA-N
Fcsp3 0.65
Logs -1.126
Rotatable Bond Count 7.0
Logd -1.332
Compound Name Amygdalin
Prediction Hob Swissadme 0.0
Exact Mass 457.158
Formal Charge 0.0
Monoisotopic Mass 457.158
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 457.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -0.6455284000000008
Inchi InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
Smiles C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0