Mol:FL2FAANI0027

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
   -5.0069   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3031   -1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5991   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5991    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3031    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.0069    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8951   -1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1911   -0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1911    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8951    0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4878    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8937   -1.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7658    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0435    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0435    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7658    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4878    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3017   -1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6776    1.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.7102    0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6972    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4166    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1343    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8505    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1343   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5667    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2812    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9957    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.7102    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9957   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5853   -0.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0 
  2  3  1  0 
  3  4  2  0 
  4  5  1  0 
  5  6  2  0 
  6  1  1  0 
  3  7  1  0 
  7  8  1  0 
  8  9  1  0 
  9 10  1  0 
 10  4  1  0 
  9 11  1  0 
  7 12  2  0 
 11 13  2  0 
 13 14  1  0 
 14 15  2  0 
 15 16  1  0 
 16 17  2  0 
 17 11  1  0 
  2 18  1  0 
 15 19  1  0 
  6 20  1  0 
 21 22  1  0 
 22 23  2  0 
 23 24  1  0 
 23 25  1  0 
 24 26  1  0 
 26 27  1  0 
 27 28  1  0 
 28 29  1  0 
 28 30  1  0 
 14 21  1  0 
 28 31  1  0 
S  SKP  7 
ID	FL2FAANI0027 
NAME	Propolin E 
CAS_RN	944706-28-9 
FORMULA	C25H30O6 
EXACTMASS	426.204238692 
AVERAGEMASS	 
SMILES	 
AVERAGEMASS	426.5021 
SMILES	CC(CCCC(C)(C)O)=CCc(c(O)3)cc(cc3)C(C1)Oc(c2)c(c(O)cc(O)2)C(=O)1 
M  END