Mol:FL4DDANS0002

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FL4DDANS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -1.9244   -0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4035   -0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.1591   -0.4820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.1591    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.3618    0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6795    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3618   -1.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2138    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7482    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7482    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2138    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6795    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5905   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2817    1.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2817    0.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7818    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8578   -0.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1434   -1.3454    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 
 15 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24   -1.8578   -0.9329 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -2.2817    0.7382 
S  SKP  8 
ID	FL4DDANS0002 
KNApSAcK_ID	C00008558 
NAME	Aromadendrin 5,7-dimethyl ether 
CAS_RN	37971-70-3 
FORMULA	C17H16O6 
EXACTMASS	316.094688244 
AVERAGEMASS	316.30534 
SMILES	COc(c3)cc(O1)c(c(OC)3)C(=O)[C@H](O)[C@H]1c(c2)ccc(O)c2 
M  END
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