Mol:FL2FQUNN0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 39  0  0  0  0  0  0  0  0999 V2000 
   -2.1774   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6565   -1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1356   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1356   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6565   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1774   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6565   -2.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6978   -0.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6148   -1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0939   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0939   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6148   -0.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4265   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6148   -2.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7838    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4675    0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0656   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6325   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9915   -0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0327    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6707    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6978    0.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4311    0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6251    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6251    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1100    1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4052    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4052    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1100    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9196    1.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5735   -0.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6325   -1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3672    2.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0817    1.8732    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 
  2  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  3  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  4  1  0  0  0  0 
 11 13  1  6  0  0  0 
  9 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 13  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 16  1  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 21  1  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
 27 30  1  0  0  0  0 
 17 31  1  6  0  0  0 
 18 32  2  0  0  0  0 
 26 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  33  34 
M  SBL   1  1  38 
M  SMT   1 OCH3 
M  SBV   1 38   -4.8712    5.9070 
S  SKP  8 
ID	FL2FQUNN0001 
KNApSAcK_ID	C00008375 
NAME	Silymonin 
CAS_RN	70815-31-5 
FORMULA	C25H22O9 
EXACTMASS	466.126382302 
AVERAGEMASS	466.43678 
SMILES	C(C63)(C5(O)OC6)C=C(C(C(=O)5)C(c(c4)cc(OC)c(c4)O)3)C(O1)CC(=O)c(c2O)c(cc(c2)O)1 
M  END