Mol:FL4DF8NS0002

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FL4DF8NS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -1.6817   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1608   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6400   -0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6400   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1608   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6817   -0.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1191   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4018   -0.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.4018   -0.3157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.1191   -0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1191   -1.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1608   -1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8449   -1.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9815   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5102   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0390   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0390    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5102    0.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9815    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5132    0.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5132    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0653    1.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0091    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2140    0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9552    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0390    0.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5391    1.1690    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 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  28 
M  SMT   2  OCH3 
M  SVB   2 28    -2.039     0.303 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26   -0.4937    0.2188 
S  SKP  8 
ID	FL4DF8NS0002 
KNApSAcK_ID	C00008740 
NAME	3,5,2'-Trihydroxy-7,8-dimethoxyflavanone 2'-acetate 
CAS_RN	110065-76-4 
FORMULA	C19H18O8 
EXACTMASS	374.100167552 
AVERAGEMASS	374.34142 
SMILES	c(c([C@@H](O2)[C@H](C(c(c(O)3)c2c(c(OC)c3)OC)=O)O)1)(cccc1)OC(C)=O 
M  END
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