Mol:FLIA2ANS0004

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.0045    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -0.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    2.1723    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
  8 11  1  0  0  0  0
 11 12  2  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 11  1  0  0  0  0
  7 17  2  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
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   -2.3617    1.3062
S  SKP  8
ID	FLIA2ANS0004
KNApSAcK_ID	C00009391
NAME	Kakkatin
CAS_RN	57960-04-0
FORMULA	C16H12O5
EXACTMASS	284.068473494
AVERAGEMASS	284.26348
SMILES	COc(c3)c(O)cc(c23)C(=O)C(=CO2)c(c1)ccc(O)c1
M  END

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