[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile
PubChem CID: 34751
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| Compound Synonyms | amygdalin, Amygdaloside, 29883-15-6, D-Amygdalin, Mandelonitrile-beta-gentiobioside, 96420-61-0, CHEBI:27613, 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, 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, D-Amygdalin hydrate, 51371-34-7, [(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile, Isoamygdalin, DL-Amygdalin, D(-)-Amygdalin, NSC251222, Amygdalin,(S), 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-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)acetonitrile, Spectrum_001192, Spectrum2_000904, Spectrum3_001534, Spectrum4_001750, Spectrum5_000580, BSPBio_002948, KBioGR_002200, KBioSS_001672, DivK1c_000106, SCHEMBL131407, SPECTRUM1502244, SPBio_000748, CHEMBL515712, HMS500F08, KBio1_000106, KBio2_001672, KBio2_004240, KBio2_006808, KBio3_002448, NINDS_000106, DTXSID001031434, HMS1921N18, CCG-39554, MFCD00866428, STL564520, AKOS032949559, SDCCGMLS-0066722.P001, IDI1_000106, NCGC00178377-01, NCGC00178377-02, NCGC00178377-08, Amygdalin, from apricot kernels, >=99%, AS-14698, Amygdalin, BioXtra, >=97.0% (HPLC), D-Amygdalin 100 microg/mL in Acetonitrile, A0443, 6-O-BETA-D-GLUCOSIDO-BETA-D-GLUCOSIDE, SR-05000002154, SR-05000002154-2, BRD-A59552297-001-02-5, BRD-A59552297-001-03-3, Q27103225, D-Mandelonitrile 6-O-beta-D-glucosido-beta-D-glucoside, {[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}(phenyl)acetonitrile, 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile, Benzeneacetonitrile, alpha-[(6-O-.beta.-D-glucopyransoyl-.beta.-D-glucopyranosyl)oxy]-, (RS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CCC3CCCCC3)C2)CC1 |
| Np Classifier Class | Cyanogenic glycosides |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]OCcccccc6))))))C#N))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(COC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | 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 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H27NO11 |
| Scaffold Graph Node Bond Level | c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUCIJNAGGSZNQT-SWRVSKMJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 7.0 |
| Synonyms | amygdalin |
| Esol Class | Very soluble |
| Functional Groups | CC#N, CO, CO[C@@H](C)OC |
| Compound Name | [(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile |
| 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 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| 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-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(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 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Amino acid glycosides |
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