Mol:FL3FCCDS0003

<pre>

Copyright: ARM project http://www.metabolome.jp/
 55 60  0  0  0  0  0  0  0  0999 V2000
   -0.7076   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -0.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9613   -2.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -1.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141    0.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7866   -2.6713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2710   -2.3619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5698   -2.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0648   -1.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -2.2588    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8141   -2.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -2.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    1.4537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9052    0.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4209    1.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1221    1.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6271    1.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    1.2887    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1222    1.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    2.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343    4.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2079    3.9563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3178    3.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5970    3.0160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7424    3.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    4.0197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4775    4.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    4.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    3.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650    0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474    4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    4.8680    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
  3 12  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  9 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 39  1  0  0  0  0
 17 49  1  0  0  0  0
 49 32  1  0  0  0  0
 23  2  1  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  54  55
M  SBL   3  1  59
M  SMT   3  CH2OH
M  SVB   3 59   -2.0671    2.3144
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  50  51
M  SBL   2  1  55
M  SMT   2  CH2OH
M  SVB   2 55   -2.9746   -1.8725
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  52  53
M  SBL   1  1  57
M  SMT   1  OCH3
M  SVB   1 57   -1.0649   -0.5263
S  SKP  8
ID	FL3FCCDS0003
KNApSAcK_ID	C00006324
NAME	Swertiajaponin 3'-O-gentiobioside
CAS_RN	76166-51-3
FORMULA	C34H42O21
EXACTMASS	786.2218584059999
AVERAGEMASS	786.68468
SMILES	c(O[C@H](O5)[C@H]([C@H]([C@@H](O)C5CO[C@H](O6)[C@@H](O)[C@H]([C@H](C6CO)O)O)O)O)(c4O)cc(cc4)C(O1)=CC(c(c2O)c1cc(c([C@H](O3)[C@H]([C@H]([C@H](C(CO)3)O)O)O)2)OC)=O
M  END

</pre>