Mol:FL5FFANS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.2249    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2249   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7244   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2240   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2240    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7244    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7235   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2231   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2231    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7235    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2770    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8074    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3377    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3377    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8074    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2770    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7235   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7244   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2770   -0.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8676    1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5821    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4744    0.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0649    1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5821    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0821    1.6032    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 
  3 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 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   -2.5821    0.7372 
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   -1.4744    0.9643 
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    1.8676    1.3256 
S  SKP  8 
ID	FL5FFANS0003 
KNApSAcK_ID	C00001104 
NAME	Tambulin 
CAS_RN	571-72-2 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	c(c1OC)(OC)cc(c(C2=O)c(OC(c(c3)ccc(OC)c3)=C2O)1)O 
M  END