Mol:FL5FAAGL0064

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
   -2.8299    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8299    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2736    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7173    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7173    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2736    1.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1610    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6047    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6047    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1610    1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1610   -0.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0486    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5184    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0854    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0854    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5184    2.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0486    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2736   -0.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8791    2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3248    1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9463    0.5086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.3887   -0.0753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0257    0.1724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.8008    0.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.1938    0.6258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.6364    0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3338    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6990   -0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1543   -0.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8008    0.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6452   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2245   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0105   -1.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2245   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6902   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1559   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1559   -1.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6902   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6215   -0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6215   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6902   -2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5089    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6541    1.7403    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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 20  1  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 27  8  1  0  0  0  0 
 24 30  1  0  0  0  0 
 28 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
 32 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 32  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 
 25 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  42  43 
M  SBL   1  1  46 
M  SMT   1  CH2OH 
M  SVB   1 46    2.5322     0.606 
S  SKP  8 
ID	FL5FAAGL0064 
KNApSAcK_ID	C00005846 
NAME	Kaempferol 3-(2''-galloylglucoside) 
CAS_RN	76343-90-3 
FORMULA	C28H24O15 
EXACTMASS	600.111520098 
AVERAGEMASS	600.48116 
SMILES	C(=C2c(c5)ccc(c5)O)(O[C@@H](O3)[C@H](OC(=O)c(c4)cc(O)c(O)c4O)[C@@H]([C@H](O)C(CO)3)O)C(c(c(O2)1)c(cc(O)c1)O)=O 
M  END