Mol:FL7AACGL0052

<pre>

Copyright: ARM project http://www.metabolome.jp/
 56 61  0  0  0  0  0  0  0  0999 V2000
   -2.0001    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    1.1416    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7812    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    2.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    2.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2314   -1.5494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6969   -1.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1812   -1.3360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559   -0.9611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.2079    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.1935   -1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -2.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942   -0.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.1487    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0766   -0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4134    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8611    0.8947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5241    0.3962    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.6403   -0.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    1.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9504    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7179    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    0.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245    2.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -0.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594   -1.1869    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  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
  1 17  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  8  1  0  0  0  0
 15 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
 24 30  1  0  0  0  0
 27 31  1  0  0  0  0
 25 19  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 35 41  1  0  0  0  0
 33 20  1  0  0  0  0
 31 42  1  0  0  0  0
 41 43  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 44 45  1  0  0  0  0
 44 54  2  0  0  0  0
 43 44  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  42
M  SBL   2  1  33
M  SMT   2  CH2OH
M  SVB   2 33   -3.4884   -0.7059
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  55  56
M  SBL   1  1  60
M  SMT   1  OCH3
M  SVB   1 60    0.4906    -0.481
S  SKP  8
ID	FL7AACGL0052
KNApSAcK_ID	C00006823
NAME	Cyanidin 3-(6''-ferulylglucoside)-5-glucoside
CAS_RN	79410-82-5
FORMULA	C37H39O19
EXACTMASS	787.208554066
AVERAGEMASS	787.69416
SMILES	C(O)C(O1)[C@H](O)[C@H](O)[C@H](O)[C@H](Oc(c6)c(c(cc(O)6)2)cc(O[C@@H](C(O)5)O[C@@H]([C@H](O)C(O)5)COC(=O)C=Cc(c4)ccc(O)c(OC)4)c(c(c3)ccc(c(O)3)O)[o+1]2)1
M  END

</pre>