Mol:FL4DFANI0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -1.8109   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2901   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7692   -0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7692    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2901    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8109    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2483   -0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2726   -0.2776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2726    0.3239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.2483    0.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2483   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2901   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3177    0.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7157   -0.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8523    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3810    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9097    0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9097    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3810    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8523    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3177    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2604   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2604   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8323   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8323   -0.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2800   -1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5602   -1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3432    1.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4183    2.3266    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 
  2 12  1  0  0  0  0 
  6 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  1  6  0  0  0 
 15 16  2  0  0  0  0 
 16 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 15  1  0  0  0  0 
 18 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
  5 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  30 
M  SMT   1  OCH3 
M  SVB   1 30    -0.623    0.8583 
S  SKP  8 
ID	FL4DFANI0001 
KNApSAcK_ID	C00008742 
NAME	3,5,7,4'-Tetrahydroxy-8-methoxyflavanone 3-angelate 
CAS_RN	111514-45-5 
FORMULA	C21H20O8 
EXACTMASS	400.11581761599996 
AVERAGEMASS	400.3787 
SMILES	c(c1[C@@H](O2)C(OC(=O)C(C)=CC)C(c(c3O)c2c(c(O)c3)OC)=O)cc(O)cc1 
M  END