Mol:FL4D1GNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.2001   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1583   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1583   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6792    0.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2001   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1166   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1166   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374    0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6374   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4725    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4725    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4038    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7205    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3148   -1.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9382    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0060   -0.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0060    1.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7205    0.6050    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 
  3  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  4  1  0  0  0  0 
  9 11  1  6  0  0  0 
  7 12  2  0  0  0  0 
 11 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 11  1  0  0  0  0 
  6 18  1  0  0  0  0 
  8 19  1  1  0  0  0 
 16 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1 OCH3 
M  SBV   1 24   -7.8764    4.6557 
S  SKP  8 
ID	FL4D1GNS0002 
KNApSAcK_ID	C00008587 
NAME	Sepinol 
CAS_RN	72061-63-3 
FORMULA	C16H14O7 
EXACTMASS	318.073952802 
AVERAGEMASS	318.27816 
SMILES	COc(c(O)3)c(O)cc(c3)C(O1)C(O)C(=O)c(c2)c(cc(O)c2)1 
M  END