Mol:FL1DA9NN0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -1.4197   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4197   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8657   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3117   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3117   -0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8657   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2420   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7945   -1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3458   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8960   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4344   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9727   -1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9727   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4344   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8960   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2420   -1.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8657   -1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9735   -0.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8717    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4432    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4432    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9832    1.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5231    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5231    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9832    0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2776   -0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2776    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3117    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6945    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9727    1.9164    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 
  4  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 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 
  1 18  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 19  6  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 19  1  0  0  0  0 
 27 29  2  0  0  0  0 
 23 30  1  0  0  0  0 
S  SKP  8 
ID	FL1DA9NN0002 
KNApSAcK_ID	C00007970 
NAME	Calomelanol C 
CAS_RN	137319-46-1 
FORMULA	C24H20O6 
EXACTMASS	404.125988372 
AVERAGEMASS	404.412 
SMILES	C(C(c(c24)c(cc(O)c(C(CC(=O)O4)c(c3)ccc(c3)O)2)O)=O)Cc(c1)cccc1 
M  END