Mol:FL5FAAGL0021

<pre>

Copyright: ARM project http://www.metabolome.jp/
 54 59  0  0  0  0  0  0  0  0999 V2000
   -3.9658    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -0.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219    1.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    2.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.8954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0601   -1.4097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4002   -0.8130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4002   -0.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8859   -0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.2087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7671   -2.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2847   -2.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624   -0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -1.5485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5377   -1.1858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8340   -1.0097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3260   -0.4862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6977   -0.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4014   -1.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    0.4738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6659   -0.1102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3030    0.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9177    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4710    0.5910    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9137    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762   -0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    0.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -1.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965   -2.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    2.1455    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
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 21  1  0  0  0  0
 24 30  1  0  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 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 31  1  1  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 30 35  1  0  0  0  0
 32 39  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
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 40 37  1  0  0  0  0
 43 48  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  53  54
M  SBL   3  1  58
M  SMT   3  CH2OH
M  SVB   3 58    4.3076      0.25
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  51  52
M  SBL   2  1  56
M  SMT   2  CH2OH
M  SVB   2 56    2.2407   -1.7547
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  49  50
M  SBL   1  1  54
M  SMT   1  CH2OH
M  SVB   1 54   -1.0561   -1.6929
S  SKP  8
ID	FL5FAAGL0021
KNApSAcK_ID	C00005208
NAME	Kaempferol 3-sophorotrioside
CAS_RN	80714-53-0
FORMULA	C33H40O21
EXACTMASS	772.206208342
AVERAGEMASS	772.6581
SMILES	c(c1)c(O)ccc(C(=C(O[C@H](O4)[C@@H](O[C@H](O5)C(O[C@@H](O6)[C@H](O)[C@H](O)[C@H](O)C6CO)C([C@@H](O)[C@@H](CO)5)O)[C@@H](O)[C@@H](O)C4CO)3)Oc(c(C3=O)2)cc(cc2O)O)1
M  END

</pre>