Mol:FLIE1ANS0003

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FLIE1ANS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 25  0  0  0  0  0  0  0  0999 V2000 
   -2.2825    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2825    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7262   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1699    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1699    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7262    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6136   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0573    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0573    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6136    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4988   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4988   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0936   -1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6883   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6883   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0936    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6078   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4988    1.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5543   -1.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4203   -1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6398    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1398    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 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 11  2  0  0  0  0 
  7 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 17  1  0  0  0  0 
  9 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24   -2.6398    1.4439 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22    1.9253   -1.0314 
S  SKP  8 
ID	FLIE1ANS0003 
KNApSAcK_ID	C00009761 
NAME	Coumestrol dimethyl ether;Di-O-methylcoumestrol;3,9-Dimethylcoumestan;3,9-Dimethoxy-6-oxopterocarpene 
CAS_RN	3172-99-4 
FORMULA	C17H12O5 
EXACTMASS	296.068473494 
AVERAGEMASS	296.27418 
SMILES	COc(c4)cc(O3)c(c4)c(o1)c(C(=O)3)c(c2)c(cc(OC)c2)1 
M  END
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