Mol:FL4DA9NS0010

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.6817   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1608   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6400   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6400    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1608    0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6817    0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1191   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4018   -0.2420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.4018    0.3594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.1191    0.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1191   -1.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1608   -1.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8449   -0.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9815    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5102    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0390    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0390    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5102    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9815    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1217   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6957   -1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8065   -1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0390    0.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5390    1.8442    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 
  8 13  1  1  0  0  0 
  9 14  1  6  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 
 13 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  25 
M  SMT   1  OCH3 
M  SVB   1 25    -2.039    0.9782 
S  SKP  8 
ID	FL4DA9NS0010 
KNApSAcK_ID	C00008737 
NAME	3,5-Dihydroxy-7-methoxyflavanone 3-acetate 
CAS_RN	139906-49-3 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	c(c21)(O)cc(OC)cc(O[C@H](c(c3)cccc3)[C@H](C2=O)OC(C)=O)1 
M  END