Mol:FL4DACGS0013

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -2.0879   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5670   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0461   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0461    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5670    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0879    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5252   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0044   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0044    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5252    0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5252   -0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5753    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1041    0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6328    0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6328    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1041    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5753    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5386    0.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4639   -0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1615    1.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1041    2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6445   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1799   -1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0100   -1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1799   -0.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6445   -0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8143   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4708   -0.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7820   -2.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0507   -2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5386   -1.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5670   -1.0237    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 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  1  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 
  6 18  1  0  0  0  0 
  8 19  1  1  0  0  0 
 15 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 26 19  1  0  0  0  0 
  2 32  1  0  0  0  0 
S  SKP  8 
ID	FL4DACGS0013 
KNApSAcK_ID	C00008705 
NAME	Neoisoastilbin 
CAS_RN	54141-72-9 
FORMULA	C21H22O11 
EXACTMASS	450.116211546 
AVERAGEMASS	450.39278 
SMILES	C(C(=O)3)(C(Oc(c4)c3c(cc(O)4)O)c(c2)cc(c(O)c2)O)OC(O1)C(O)C(O)C(O)C(C)1 
M  END