Mrv0541 09061400482D          

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    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D0813

> <DATABASE_NAME>
t3db

> <SMILES>
[H]C(O[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
XUCIJNAGGSZNQT-SWRVSKMJSA-N

> <FORMULA>
C20H27NO11

> <MOLECULAR_WEIGHT>
457.4285

> <EXACT_MASS>
457.158410711

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19436336761109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]oxy}methyl)oxan-2-yl]oxy}acetonitrile

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-2.58788678

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43099750787811

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909080174553063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
202.31999999999996

> <JCHEM_REFRACTIVITY>
102.50969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amygdalin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0813

> <NAME>
Amygdalin

> <CAS>
29883-15-6

> <SYNONYMS>
(-)-D-mandelonitrile beta-D-gentiobioside; (R)-amygdalin; (R)-amygdaloside; (R)-laenitrile; Amygdaloside; D(-)-Mandelonitrile-beta-D-gentiobioside; D(-)-Mandelonitrile-β-D-gentiobioside; D-Amygdalin; D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside; Glucoprunasin; Mandelonitrile gentiobioside; Mandelonitrile-β-gentiobioside; NSC 15780

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Ether; Food Toxin; Cyanogenic Glycoside; Plant Toxin; Metabolite; Natural Compound

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