Mol:FL4DA8NS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.1030   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5822   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0613   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0613    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5822    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1030    0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5404   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0195   -0.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.0195    0.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.5404    0.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5009    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5404   -1.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0352    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5696    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5696    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0352    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5009    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4119   -0.8943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5822   -1.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0326    1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4356   -0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3017   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4603    0.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9603    1.6233    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 
  9 11  1  6  0  0  0 
  7 12  2  0  0  0  0 
 11 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 11  1  0  0  0  0 
  8 18  1  1  0  0  0 
  2 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.4603    0.7573 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23    1.7458    0.2327 
S  SKP  8 
ID	FL4DA8NS0004 
KNApSAcK_ID	C00008573 
NAME	3,5,2'-Trihydroxy-7,5'-dimethoxyflavanone 
CAS_RN	74175-80-7 
FORMULA	C17H16O7 
EXACTMASS	332.089602866 
AVERAGEMASS	332.30474 
SMILES	COc(c3)cc(c(O)c3)[C@@H](O1)[C@@H](O)C(=O)c(c(O)2)c(cc(OC)c2)1 
M  END