Mol:FL4DCCNS0001

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FL4DCCNS0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -1.9244   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4035   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8827   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8827   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4035    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9244   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3618   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1591   -0.7709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.1591   -0.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.3618    0.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6795    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3618   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2138   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7482    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7482    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2138    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6795    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5905   -1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4035   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2138    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2817    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2817    0.4493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7817    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  4  1  0  0  0  0 
  9 11  1  6  0  0  0 
  7 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
  8 18  1  1  0  0  0 
  2 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
  6 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.2817    0.4493 
S  SKP  8 
ID	FL4DCCNS0001 
KNApSAcK_ID	C00008577 
NAME	Padmatin 
CAS_RN	80453-44-7 
FORMULA	C16H14O7 
EXACTMASS	318.073952802 
AVERAGEMASS	318.27816 
SMILES	COc(c3)cc(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)cc(O)c(O)c2 
M  END
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