Mol:FL5FAAGL0080

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 55 60  0  0  0  0  0  0  0  0999 V2000 
   -3.1317    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1317    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5754    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0190    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0190    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5754    2.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4627    0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9064    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9064    1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4627    2.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4627    0.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3503    2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2166    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7836    2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7836    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2166    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3503    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6878    2.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3504    3.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5123    0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5754    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2541   -1.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.6720   -1.0522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6998   -0.4575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.4091    0.0557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.0476   -0.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9913   -0.7893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.2541   -1.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6720   -1.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1665   -0.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9335   -1.0712    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2947   -1.0712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.7538   -1.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9108   -2.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.5497   -2.1384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.0905   -1.6941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.5490   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8087   -2.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8463    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4432   -0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5603    0.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3713    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5984    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0521    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3249   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8705   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1433    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8705    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3249    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6878    0.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1427   -0.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5989   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4992   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7215   -3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1381   -2.5462    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  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 
  1 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
  3 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 
 25 20  1  0  0  0  0 
 31 32  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 31  1  0  0  0  0 
 36 37  1  0  0  0  0 
 35 38  1  0  0  0  0 
 32 30  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 31  1  0  0  0  0 
 39 41  2  0  0  0  0 
 39 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  2  0  0  0  0 
 45 46  1  0  0  0  0 
 46 47  2  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  2  0  0  0  0 
 49 44  1  0  0  0  0 
 47 50  1  0  0  0  0 
 46 51  1  0  0  0  0 
 27 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 34 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  54  55 
M  SBL   2  1  59 
M  SMT   2  CH2OH 
M  SVB   2 59    0.7215   -3.1296 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  52  53 
M  SBL   1  1  57 
M  SMT   1  CH2OH 
M  SVB   1 57   -1.5989   -0.3764 
S  SKP  8 
ID	FL5FAAGL0080 
KNApSAcK_ID	C00005881 
NAME	Kaempferol 3-caffeylsophoroside 
CAS_RN	130425-54-6 
FORMULA	C36H36O19 
EXACTMASS	772.18507897 
AVERAGEMASS	772.6596400000001 
SMILES	OC(C1OC(C=Cc(c6)ccc(c6O)O)=O)[C@@H](O)[C@H](O[C@H]1O[C@@H]([C@H]2O)[C@H](OC(=C(c(c5)ccc(O)c5)4)C(c(c(O4)3)c(O)cc(O)c3)=O)OC(CO)[C@@H]2O)CO 
M  END