Mol:FL5FACGL0020

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 55 60  0  0  0  0  0  0  0  0999 V2000 
   -3.3008    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3008    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7445    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1882    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1882    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7445    1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6319    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0756    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0756    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6319    1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6319   -0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3752    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1918    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7588    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7588    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1918    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3752    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7445   -0.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3656    2.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5123    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1918    3.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9653    1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6771   -0.6894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.0788   -1.2197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.6572   -0.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.2154   -0.9887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.8098   -0.5830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.3037   -0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4526   -1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9887   -1.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6728   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2313   -1.8505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.5919   -1.6855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6224   -1.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.3032   -0.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.0044   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9426   -1.3967    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.2313   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504   -2.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0366   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0474   -1.5162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.4458   -1.5162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.8782   -1.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0260   -2.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.6277   -2.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.1953   -2.1029    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.6384   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6270   -1.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3895   -3.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9166   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1988    0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5545   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4458   -1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0046   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1281   -4.0024    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 
  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 
 19 15  1  0  0  0  0 
 20  8  1  0  0  0  0 
  4  3  1  0  0  0  0 
 16 21  1  0  0  0  0 
  1 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 
 24 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 31  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 20  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  1  0  0  0 
 43 44  1  1  0  0  0 
 45 44  1  1  0  0  0 
 45 46  1  0  0  0  0 
 46 41  1  0  0  0  0 
 41 47  1  0  0  0  0 
 46 48  1  0  0  0  0 
 45 49  1  0  0  0  0 
 42 40  1  0  0  0  0 
 23 47  1  0  0  0  0 
 27 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 37 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 44 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  54  55 
M  SBL   3  1  59 
M  SMT   3  CH2OH 
M  SVB   3 59    1.3332   -3.0565 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  52  53 
M  SBL   2  1  57 
M  SMT   2  CH2OH 
M  SVB   2 57   -1.5545   -0.9987 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  50  51 
M  SBL   1  1  55 
M  SMT   1  CH2OH 
M  SVB   1 55    3.2509   -0.5754 
S  SKP  8 
ID	FL5FACGL0020 
KNApSAcK_ID	C00005446 
NAME	Quercetin 3-sophorotrioside 
CAS_RN	38681-85-5 
FORMULA	C33H40O22 
EXACTMASS	788.201122964 
AVERAGEMASS	788.6575 
SMILES	[C@@H](O)([C@H]5CO)C(C(O[C@@H](O6)[C@H](O)[C@H](O)[C@H](O)C6CO)[C@@H](O5)O[C@@H]([C@@H](O)4)[C@@H](OC([C@@H]4O)CO)OC(=C(c(c3)ccc(O)c3O)1)C(=O)c(c2O)c(cc(O)c2)O1)O 
M  END