Mol:FL1D1ANI0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 27  0  0  0  0  0  0  0  0999 V2000 
    1.2228   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8771   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8771   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2228   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5684   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5684   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2228   -3.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2228   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6127   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6127    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2380    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0447    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0447    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6915    1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3384    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3384    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6915    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4876    1.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8771    1.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6915    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0071    2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4980    2.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0071    3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5371    3.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0071    3.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5265    3.5250    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 
  1  7  1  0  0  0  0 
  4  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 
 10 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 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
S  SKP  8 
ID	FL1D1ANI0003 
KNApSAcK_ID	C00011119 
NAME	Brosimacutin H 
CAS_RN	350221-45-3 
FORMULA	C20H24O6 
EXACTMASS	360.1572885 
AVERAGEMASS	360.40096 
SMILES	c(c2O)(ccc(c2CC(O)C(C)(C)O)O)C(=O)CCc(c1)ccc(O)c1 
M  END