Mol:FL7AAGGL0035

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 52 56  0  0  0  0  0  0  0  0999 V2000 
    2.5432    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2345    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2345    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5432    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8520    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8520    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7783    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7868    1.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1776    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5134    2.0611    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -0.1508    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1508    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5134    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1776    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8150    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4792    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4792    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8150    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0663    2.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9279    0.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8150   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5432    3.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4033   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6897   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1018   -0.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3010   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0146   -0.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6026   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9879   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4743   -0.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7868   -1.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2648   -1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1029   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2596   -0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9124   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5715   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3914   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7387   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0796   -0.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0352   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4181   -1.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4307   -1.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4969   -1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7221   -0.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6364   -2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3041   -2.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2240   -2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6753   -2.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2850   -2.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2200   -3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4664   -3.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6736   -3.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  7  1  0  0  0  0 
  2  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 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  9  1  0  0  0  0 
 11 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 12  1  0  0  0  0 
 16 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
  4 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 25 33  1  0  0  0  0 
 21 26  1  0  0  0  0 
 34 35  1  1  0  0  0 
 35 36  1  1  0  0  0 
 37 36  1  1  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 34  1  0  0  0  0 
 34 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 35 42  1  0  0  0  0 
 36 43  1  0  0  0  0 
 37 44  1  0  0  0  0 
 38 20  1  0  0  0  0 
 41 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 50 52  1  0  0  0  0 
S  SKP  8 
ID	FL7AAGGL0035 
KNApSAcK_ID	C00011191 
NAME	Delphinidin 3-(6''-O-4-malyl-glucosyl)-5-glucoside 
CAS_RN	592522-38-8 
FORMULA	C31H35O21 
EXACTMASS	743.1670831819999 
AVERAGEMASS	743.597 
SMILES	Oc(c1)cc(OC(C5O)OC(C(O)C5O)CO)c(c2)c([o+1]c(c(c4)cc(O)c(c4O)O)c2OC(C(O)3)OC(C(O)C(O)3)COC(=O)CC(C(O)=O)O)1 
M  END