Mol:FL5FAGGS0015

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 44 48  0  0  0  0  0  0  0  0999 V2000 
   -3.3376    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3376    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7813    0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2250    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2250    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7813    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6687    0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1124    0.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1124    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6687    1.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6687   -0.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4120    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1550    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7220    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7220    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1550    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4120    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7813   -0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3288    2.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8326    1.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5491    0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1550    3.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5036   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1318   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9325   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1318    0.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5036    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7029   -0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4732   -0.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6649   -1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9802   -1.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5527   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3194   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0125   -2.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0085   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3125   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9207   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2248   -2.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9207   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3125   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2246   -1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8326   -2.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2246   -3.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2888    1.4136    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  1  1  0  0  0  0 
 21  8  1  0  0  0  0 
  4  3  1  0  0  0  0 
 16 22  1  0  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 27  1  0  0  0  0 
 27 28  1  1  0  0  0 
 28 23  1  1  0  0  0 
 28 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 27 21  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 33 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 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
 39 41  1  0  0  0  0 
 38 42  1  0  0  0  0 
 37 43  1  0  0  0  0 
 14 44  1  0  0  0  0 
S  SKP  8 
ID	FL5FAGGS0015 
KNApSAcK_ID	C00006044 
NAME	Myricetin 3-(4''-galloylrhamnoside) 
CAS_RN	85541-03-3 
FORMULA	C28H24O16 
EXACTMASS	616.1064347199999 
AVERAGEMASS	616.48056 
SMILES	O=C(OC(C(O)2)C(C)OC(OC(C5=O)=C(Oc(c54)cc(cc(O)4)O)c(c3)cc(c(O)c3O)O)C2O)c(c1)cc(O)c(c(O)1)O 
M  END