Mol:FL3FECGS0013

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
   -0.6093   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6093   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0918   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7929   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7929   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0918    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4939   -1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1950   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1950   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4939    0.2284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4939   -2.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8959    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6103   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3248    0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3248    1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6103    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8959    1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6103    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.0573    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0918   -2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3569    0.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3089   -1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2233    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6623   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8545   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0750   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6414    0.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4666    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8228   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3065   -0.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9352   -0.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1151    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1729    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.0573    1.3862    0.0000 O   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 
 16 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
  3 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 26 21  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 28 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  32  33  34 
M  SBL   1  1  37 
M  SMT   1 ^ COOH 
M  SBV   1  37    0.6485   -0.6485 
S  SKP  5 
ID	FL3FECGS0013 
FORMULA	C21H18O13 
EXACTMASS	478.07474066199995 
AVERAGEMASS	478.35982 
SMILES	C(C(C(O)=O)4)(O)C(C(C(O4)Oc(c1O)cc(O2)c(C(=O)C=C2c(c3)cc(c(O)c3)O)c1O)O)O 
M  END