Mol:FL1CALNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 26  0  0  0  0  0  0  0  0999 V2000 
   -2.6887    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6887   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1324   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5761   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5761    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1324    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0198   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4635   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0926   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6487   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2097   -0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7707   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7707    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2097    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6487    0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0198   -0.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1324   -1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3315    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0460    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0460    1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5461    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0200    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3056    0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7756   -0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901   -1.0472    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 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  3 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  25 
M  SMT   4  OCH3 
M  SVB   4 25    0.7756   -0.6347 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  23 
M  SMT   3  OCH3 
M  SVB   3 23     -1.02    0.8145 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  21 
M  SMT   2  OCH3 
M  SVB   2 21    -3.046    1.1122 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  19 
M  SMT   1  OCH3 
M  SVB   1 19    2.3315    0.8227 
S  SKP  8 
ID	FL1CALNS0002 
KNApSAcK_ID	C00006966 
NAME	Cerasidin 
CAS_RN	64200-22-2 
FORMULA	C19H20O6 
EXACTMASS	344.125988372 
AVERAGEMASS	344.3585 
SMILES	c(c1C(=O)C=Cc(c2)c(OC)cc(OC)c2)(O)cc(OC)cc1OC 
M  END