Mol:FL7AAAGL0014

<pre>

Copyright: ARM project http://www.metabolome.jp/
 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.2452    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    0.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9800    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    1.5312    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.5361    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    1.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031    2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    2.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    1.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -0.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -1.6694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9425   -1.9473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7898   -1.4130    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9425   -0.8755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4612   -0.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6139   -1.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3513   -1.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0352   -1.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5978   -1.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4785   -0.9421    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7945   -0.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -0.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672   -2.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    1.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8027    0.6944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0602    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3437    0.9909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8643    1.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    1.1688    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.0321    0.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6065    0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    0.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -1.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6679    2.4117    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  8 20  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 21  1  1  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 20  1  0  0  0  0
 24 29  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 32 38  1  0  0  0  0
 30 29  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 18 42  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  52  53
M  SBL   3  1  57
M  SMT   3  CH2OH
M  SVB   3 57   -3.7159    2.1055
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      1.28   -1.9773
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  48  49
M  SBL   1  1  53
M  SMT   1  CH2OH
M  SVB   1 53    4.8707    0.2092
S  SKP  8
ID	FL7AAAGL0014
KNApSAcK_ID	C00006649
NAME	Pelargonidin 3-sophoroside-7-glucoside
CAS_RN	86279-08-5
FORMULA	C33H41O20
EXACTMASS	757.219118752
AVERAGEMASS	757.6666399999999
SMILES	Oc(c1)ccc(c([o+1]4)c(O[C@@H](C(O[C@H]([C@@H]6O)OC(CO)[C@@H](O)[C@H]6O)5)O[C@@H]([C@H](O)C5O)CO)cc(c24)c(cc(O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)c2)O)c1
M  END

</pre>