View source for Mol:FL5FEANS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.0463    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0463   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0454   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0454    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0445   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0445    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4557    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9860    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5164    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5164    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9860    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4557    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5464    0.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7607   -0.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7460   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0463    1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7607    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8215   -0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6875   -1.4595    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 
  9 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 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 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    0.0984   -0.6656 
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    2.0463    1.3256 
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   -2.7607   -0.3356 
S  SKP  8 
ID	FL5FEANS0002 
KNApSAcK_ID	C00001096 
NAME	Santin 
CAS_RN	27782-63-4 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	c(c3OC)(O)cc(O1)c(c3O)C(C(=C1c(c2)ccc(OC)c2)OC)=O 
M  END