Mol:FL3FGLNS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
   -2.2410   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2410   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1284   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1284   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0158   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0158   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6742    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6742    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9555   -0.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9474   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067    0.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9702    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5402   -0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4062   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -1.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.2410    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9555    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1830    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3171    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5983    0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0983    1.4558    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
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 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  2 18  1  0  0  0  0 
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  6 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
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 15 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 17 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   7 SUP 
M  SLB  1   7   7 
M  SAL   7  2  30  31 
M  SBL   7  1  32 
M  SMT   7  OCH3 
M  SVB   7 32   -2.5983    0.5898 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  28  29 
M  SBL   6  1  30 
M  SMT   6  OCH3 
M  SVB   6 30     0.183    1.5655 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28     2.241     1.274 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26   -2.1212    -1.153 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24    1.8838    0.0858 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -1.4067    0.8652 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -2.9555   -0.5799 
S  SKP  8 
ID	FL3FGLNS0005 
KNApSAcK_ID	C00003969 
NAME	Agecorynin C 
CAS_RN	70460-31-0 
FORMULA	C22H24O9 
EXACTMASS	432.14203236599997 
AVERAGEMASS	432.42056 
SMILES	c(C(=O)1)(c(OC)3)c(c(OC)c(OC)c(OC)3)OC(c(c2)c(cc(OC)c2OC)OC)=C1 
M  END