Mol:PR100890

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PR100890.png

 
  ISISHOST03240423022D 1   1.00000     0.00000   474 
 
 34 36  0     1  0            999 V2000 
    2.4793    1.3172    0.0000 C   0  0  2  0  0  0           0  0  0 
    1.8966    0.7310    0.0000 O   0  0  0  0  0  0           0  0  0 
    3.1483    1.8035    0.0000 O   0  0  0  0  0  0           0  0  0 
    2.7345    0.5310    0.0000 C   0  0  2  0  0  0           0  0  0 
    1.6931    1.5690    0.0000 C   0  0  0  0  0  0           0  0  0 
    1.1759    0.3138    0.0000 C   0  0  1  0  0  0           0  0  0 
    3.8172    1.3172    0.0000 C   0  0  1  0  0  0           0  0  0 
    3.5621    0.5310    0.0000 C   0  0  1  0  0  0           0  0  0 
    2.2517   -0.1379    0.0000 O   0  0  0  0  0  0           0  0  0 
    1.0828    1.0172    0.0000 O   0  0  0  0  0  0           0  0  0 
    0.4552    0.7241    0.0000 O   0  0  0  0  0  0           0  0  0 
    1.1759   -0.5138    0.0000 C   0  0  1  0  0  0           0  0  0 
    4.6034    1.5690    0.0000 C   0  0  0  0  0  0           0  0  0 
    4.0448   -0.1379    0.0000 O   0  0  0  0  0  0           0  0  0 
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    5.2138    1.0172    0.0000 O   0  0  0  0  0  0           0  0  0 
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   -0.9793   -0.9276    0.0000 O   0  0  0  0  0  0           0  0  0 
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   -2.4138   -0.9345    0.0000 C   0  0  1  0  0  0           0  0  0 
   -3.8552   -0.1069    0.0000 C   0  0  1  0  0  0           0  0  0 
   -3.1379   -1.3517    0.0000 C   0  0  2  0  0  0           0  0  0 
   -1.6965   -1.3517    0.0000 O   0  0  0  0  0  0           0  0  0 
   -3.8552   -0.9345    0.0000 C   0  0  1  0  0  0           0  0  0 
   -4.5586    0.3034    0.0000 C   0  0  0  0  0  0           0  0  0 
   -3.1379   -2.1793    0.0000 O   0  0  0  0  0  0           0  0  0 
   -4.5586   -1.3517    0.0000 O   0  0  0  0  0  0           0  0  0 
   -5.1966   -0.2310    0.0000 O   0  0  0  0  0  0           0  0  0 
  1  2  1  0     0  0 
  1  3  1  0     0  0 
  1  4  1  0     0  0 
  1  5  1  1     0  0 
  6  2  1  6     0  0 
  3  7  1  0     0  0 
  4  8  1  0     0  0 
  4  9  1  6     0  0 
  5 10  1  0     0  0 
  6 11  1  0     0  0 
  6 12  1  0     0  0 
  7 13  1  6     0  0 
  8 14  1  1     0  0 
 11 15  1  0     0  0 
 12 16  1  0     0  0 
 12 17  1  6     0  0 
 13 18  1  0     0  0 
 15 19  1  1     0  0 
 15 20  1  0     0  0 
 16 21  1  1     0  0 
 19 22  1  0     0  0 
 20 23  1  6     0  0 
 24 22  1  6     0  0 
 24 25  1  0     0  0 
 24 26  1  0     0  0 
 25 27  1  0     0  0 
 26 28  1  0     0  0 
 26 29  1  6     0  0 
 27 30  1  0     0  0 
 27 31  1  1     0  0 
 28 32  1  1     0  0 
 30 33  1  1     0  0 
 31 34  1  0     0  0 
  7  8  1  0     0  0 
 16 20  1  0     0  0 
 28 30  1  0     0  0 
S  SKP  7 
CAS_RN	512-69-6 
NAME	D-(+)-Raffinose 
ID	PR100890 
FORMULA	C18H32O16 
EXACTMASS	504.169034976 
AVERAGEMASS	504.43708000000004 
SMILES	OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1 
M  END
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