Mol:FL3F2GNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.3202   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3202   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7639    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513    0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6513   -1.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763    0.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8763   -1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3115    1.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7529    2.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4610    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3270    1.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4610   -0.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3270   -0.8865    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  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 
  1 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  26 
M  SMT   3  OCH3 
M  SVB   3 26    1.8046   -0.0926 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    2.1618    1.0956 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22    1.3115    1.6718 
S  SKP  8 
ID	FL3F2GNS0001 
KNApSAcK_ID	C00003919 
NAME	Prosogerin E 
CAS_RN	79492-73-2 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	C(c12)(=O)C=C(c(c3)cc(c(c(OC)3)OC)OC)Oc1cc(O)c(O)c2 
M  END