Mol:FLIE1ANS0003

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 22 25  0  0  0  0  0  0  0  0999 V2000
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   -2.2825    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6136    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0936    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  7 17  1  0  0  0  0
  1  2  1  0  0  0  0
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  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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