Mol:FL2FF9GS0003

<pre>

Copyright: ARM project http://www.metabolome.jp/
 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.0710    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    0.6492    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.4916    0.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9208   -1.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4253   -1.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9471   -1.3826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2946   -1.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.2168    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.7073   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557   -0.3228    0.0000 O   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
  7 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 12  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  32  33
M  SBL   3  1  35
M  SMT   3  CH2OH
M  SVB   3 35   -2.0699   -0.4906
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  30  31
M  SBL   2  1  33
M  SMT   2  OCH3
M  SVB   2 33     -0.29    1.5126
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  28  29
M  SBL   1  1  31
M  SMT   1  OCH3
M  SVB   1 31   -1.4283    1.2679
S  SKP  8
ID	FL2FF9GS0003
KNApSAcK_ID	C00008449
NAME	Andrographidin A
CAS_RN	11363-37-4
FORMULA	C23H26O10
EXACTMASS	462.152597052
AVERAGEMASS	462.44654
SMILES	c(c(OC)3)c(O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(C2=O)c(c3OC)OC(C2)c(c1)cccc1
M  END

</pre>