Mol:Amygdalin

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Amygdalin.png

 
  ACD/Labs11100713512D 
 
 32 34  0  0  1  0  0  0  0  0  1 V2000 
   19.9802  -14.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9802  -16.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8283  -14.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8283  -16.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6765  -14.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6765  -16.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8283  -12.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6763  -12.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5246  -12.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5246  -14.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2838  -16.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1319  -16.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4358  -16.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4358  -18.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.7394  -16.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.7394  -18.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5875  -16.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5875  -18.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.7394  -20.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5877  -20.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6763  -10.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5247  -16.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8282  -18.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5875  -14.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.8912  -16.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.8912  -18.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.3727  -12.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8282   -8.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8282  -10.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6763   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5245   -8.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5245  -10.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  6  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  3  7  1  6  0  0  0 
  8  7  1  0  0  0  0 
  5  3  1  0  0  0  0 
  9  8  1  0  0  0  0 
  5 10  1  1  0  0  0 
  2 12  1  6  0  0  0 
  2  1  1  0  0  0  0 
 13 11  1  1  0  0  0 
 12 11  1  0  0  0  0 
 16 15  1  0  0  0  0 
 17 15  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 14 13  1  0  0  0  0 
 18 16  1  0  0  0  0 
 20 19  1  0  0  0  0 
 18 20  1  1  0  0  0 
  8 21  1  1  0  0  0 
  6 22  1  6  0  0  0 
  4 23  1  1  0  0  0 
 17 24  1  6  0  0  0 
 15 25  1  1  0  0  0 
 16 26  1  6  0  0  0 
  9 27  3  0  0  0  0 
 29 28  1  0  0  0  0 
 30 28  2  0  0  0  0 
 21 29  2  0  0  0  0 
 31 30  1  0  0  0  0 
 32 21  1  0  0  0  0 
 32 31  2  0  0  0  0 
S  SKP  5 
ID	Amygdalin 
FORMULA	C20H27NO11 
EXACTMASS	457.158410711 
AVERAGEMASS	457.42852 
SMILES	N#CC(c(c3)cccc3)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1 
M  END
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