Mol:FLIAAENS0001

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.9047    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    1.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -0.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  23
M  SMT   1  OCH3
M  SVB   1 23    1.6314   -0.6506
S  SKP  8
ID	FLIAAENS0001
KNApSAcK_ID	C00002563
NAME	Pratensein;5,7,3'-Trihydroxy-4'-methoxyisoflavone
CAS_RN	2284-31-3
FORMULA	C16H12O6
EXACTMASS	300.063388116
AVERAGEMASS	300.26288
SMILES	COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c1
M  END

</pre>