Mol:FLIA2LNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -2.1566    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1566    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6003   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0440    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6003    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6247   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2194   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8142   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8142   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2194    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4877   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4674   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8711   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4674   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5139    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0139    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6803   -1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3318   -2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8444    0.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5588   -0.1535    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 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 15  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28   -2.8711    0.1365 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -0.0898   -0.8933 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.5139    1.3062 
S  SKP  8 
ID	FLIA2LNS0003 
KNApSAcK_ID	C00009421 
NAME	Milldurone 
CAS_RN	24195-15-1 
FORMULA	C19H16O7 
EXACTMASS	356.089602866 
AVERAGEMASS	356.32614 
SMILES	c(c(OC)4)(OC)cc(c3c4)OC=C(C3=O)c(c2)c(OC)cc(c21)OCO1 
M  END