Marvin  11060608512D          

 32 34  0  0  1  0            999 V2000
    1.5138    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993    1.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.5353    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2282   -0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138   -0.7022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5138   -1.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2282   -1.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -1.9397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7993   -2.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.5272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6297   -1.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -0.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7993   -0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7731   -0.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7731   -1.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -0.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2020   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    0.5353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2020    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    0.9478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0586    0.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  1  0  0  0
 17 16  1  0  0  0  0
 24 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  1  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 29  3  1  0  0  0  0
M  END
> <ID>
CHEBI:27613

> <NAME>
amygdalin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2690; CHEBI:22537

> <SYNONYM>
mandelonitrile-beta-gentiobioside; amygdaloside

> <IUPAC_NAME>
[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile

> <FORMULA>
C20H27NO11

> <MASS>
457.42852

> <MONOISOTOPIC_MASS>
457.15841

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <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

> <INCHIKEY>
XUCIJNAGGSZNQT-SWRVSKMJSA-N

$$$$