Mol:FL2FA9NI0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
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   -1.6797   -1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1234   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5671   -1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5671   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.0108   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455   -1.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455   -0.5669    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0108   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1016   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6686   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2356   -0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2356    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6686    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1016    0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0108   -2.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1234    0.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2356    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1234    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795    2.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1995   -1.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0369    0.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5369    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  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  5  1  0  0  0  0 
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 20 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27   -2.0369    0.0518 
S  SKP  8 
ID	FL2FA9NI0012 
KNApSAcK_ID	C00008186 
NAME	Tephrowatsin C 
CAS_RN	97640-81-8 
FORMULA	C21H24O5 
EXACTMASS	356.162373878 
AVERAGEMASS	356.41226 
SMILES	COc(c3)c(c(c(c(O)3)2)OC(CC(=O)2)c(c1)cccc1)CCC(C)(C)O 
M  END