Mol:FL4DAJNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.2001   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1583   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1583   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2001   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1166   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1166   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374    0.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4725    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4725    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7205    0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038   -1.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0060   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0060    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7205    0.6435    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 
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 15 16  1  0  0  0  0 
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 17 11  1  0  0  0  0 
  6 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
  8 21  1  1  0  0  0 
 14 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  25 
M  SMT   1 OCH3 
M  SBV   1 25   -7.8764    4.6941 
S  SKP  8 
ID	FL4DAJNS0001 
KNApSAcK_ID	C00008590 
NAME	Pallasiin 
CAS_RN	88126-46-9 
FORMULA	C16H14O8 
EXACTMASS	334.068867424 
AVERAGEMASS	334.27756 
SMILES	COc(c(O)3)c(O)cc(c3)C(O1)C(O)C(=O)c(c(O)2)c(cc(O)c2)1 
M  END