Mol:FL2FF9GS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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    1.0125    0.6492    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
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    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 
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    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 
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  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 
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  2 12  1  0  0  0  0 
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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