Mol:FL5FGGNS0010

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FL5FGGNS0010.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
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   -1.2745    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5199   -0.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2663    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3859    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7614    1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4847    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1675    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5429    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4685   -1.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4441    2.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0936   -0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2966   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2730    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2577    1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2366    0.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0558    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6331    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6293   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8601    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6820    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7576    1.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7538    1.5290    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 
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 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
  2 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 
  8 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 15 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  30  31 
M  SBL   6  1  32 
M  SMT   6  OCH3 
M  SVB   6 32    1.8838   -0.0612 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  28  29 
M  SBL   5  1  30 
M  SMT   5  OCH3 
M  SVB   5 30     2.241     1.127 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  26  27 
M  SBL   4  1  28 
M  SMT   4  OCH3 
M  SVB   4 28     0.183   -1.0246 
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   -2.5983    0.4428 
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   -1.4067    0.7182 
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   -2.9555   -0.7269 
S  SKP  8 
ID	FL5FGGNS0010 
KNApSAcK_ID	C00004867 
NAME	Digicitrin 
CAS_RN	5065-10-1 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	C(O2)(c(c3)cc(OC)c(c(O)3)OC)=C(C(c(c21)c(c(c(c(OC)1)OC)OC)O)=O)OC 
M  END
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