Mol:FL4DRNNP0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 37 41  0  0  0  0  0  0  0  0999 V2000 
   -2.0556   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5348   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0139   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0139   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5348    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0556   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4930   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0279   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0279   -0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4930    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4930   -1.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5483   -1.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5348   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5760    0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9534   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5999   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5516   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7963    0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4427    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8446    0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3938    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0279   -1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9048   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4159   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6709   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1811   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4159   -1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0279    0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5949    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5949    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2177    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0279    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5348    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0556    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5760    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0115    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1811    0.4648    0.0000 C   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 
  8 12  1  0  0  0  0 
  2 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16  9  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
 18 21  1  0  0  0  0 
  8 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
  9 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
  5 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 14  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  0  0  0  0 
S  SKP  8 
ID	FL4DRNNP0003 
KNApSAcK_ID	C00008631 
NAME	Sorocein E 
CAS_RN	163633-91-8 
FORMULA	C30H32O7 
EXACTMASS	504.214803378 
AVERAGEMASS	504.57088 
SMILES	c(c45)(ccc(O)c(CC=C(C)C)5)C(O3)(C(O)(O4)C(=O)c(c32)c(O)cc(c12)OC(C)(C)C=C1)CC=C(C)C 
M  END