Mol:FL1DA9NM0005

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FL1DA9NM0005.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 22 23  0  0  0  0  0  0  0  0999 V2000
   -1.6228    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580   -1.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -1.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.1239    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  22
M  SMT   1 OCH3
M  SBV   1 22   -5.5061    4.5583
S  SKP  8
ID	FL1DA9NM0005
KNApSAcK_ID	C00007998
NAME	Angoletin
CAS_RN	76444-55-8
FORMULA	C18H20O4
EXACTMASS	300.136159128
AVERAGEMASS	300.349
SMILES	c(c2C)(c(c(c(c2O)C(=O)CCc(c1)cccc1)OC)C)O
M  END

</pre>

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