Mol:FL1CHYNP0009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 32  0  0  0  0  0  0  0  0999 V2000 
    3.4393   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0544   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0544    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4393    1.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8242    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8242   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2091    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5940    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5940   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2091   -0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9332   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3322   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2750   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8555   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8555    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4783    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1011    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1011   -0.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4783   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6950   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3262   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9508   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9508   -1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5873   -0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7145    0.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3153    0.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3407    1.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5873    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2750   -0.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9332   -0.9712    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  1  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 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  6  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  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 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 17 25  1  0  0  0  0 
 15 26  1  0  0  0  0 
  3 27  1  0  0  0  0 
  3 28  1  0  0  0  0 
 13 29  2  0  0  0  0 
 11 30  2  0  0  0  0 
S  SKP  8 
ID	FL1CHYNP0009 
KNApSAcK_ID	C00008116 
NAME	Glycyrdione B 
CAS_RN	142542-84-5 
FORMULA	C25H26O5 
EXACTMASS	406.178023942 
AVERAGEMASS	406.47094 
SMILES	c(C(CC(=O)c(c3)cc(C=2)c(c3)OC(C2)(C)C)=O)(c1O)cc(c(c1)O)CC=C(C)C 
M  END