Mol:FL7AADGA0002

<pre>

Copyright: ARM project http://www.metabolome.jp/
 44 48  0  0  0  0  0  0  0  0999 V2000
   -2.2797    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    0.7432    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.5016    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    1.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    0.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2023   -0.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -0.3864    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.0744   -1.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7811   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -1.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8597   -0.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1529   -0.5884    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.7593   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    0.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -1.5585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1310   -2.0155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6324   -1.8216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1128   -1.8274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5009   -1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -1.6497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9224   -1.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -2.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2798   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -0.7549    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
  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
 21 22  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 21  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 22  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 19  1  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  43  44
M  SBL   3  1  47
M  SMT   3  CH2OH
M  SVB   3 47   -3.2798   -0.9226
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  30  31
M  SBL   2  1  32
M  SMT   2  CH2OH
M  SVB   2 32     3.166    -1.023
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  41  42
M  SBL   1  1  45
M  SMT   1  OCH3
M  SVB   1 45     1.352    2.3012
S  SKP  8
ID	FL7AADGA0002
KNApSAcK_ID	C00006687
NAME	Peonidin 3-galactoside-5-glucoside
CAS_RN	-
FORMULA	C28H33O16
EXACTMASS	625.176860008
AVERAGEMASS	625.55202
SMILES	[o+1](c3c(c5)ccc(O)c5OC)c(c2)c(cc(O[C@@H](C(O)4)O[C@@H]([C@H](O)C4O)CO)3)c(cc2O)O[C@@H]([C@@H](O)1)OC([C@@H]([C@H](O)1)O)CO
M  END

</pre>