Mol:FLIA3ANS0002

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
   -2.1831    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7392    1.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -0.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    1.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -1.9628    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
  1 11  1  0  0  0  0
  8 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 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  23
M  SMT   2  OCH3
M  SVB   2 23    2.0247   -1.1691
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  19  20
M  SBL   1  1  21
M  SMT   1  OCH3
M  SVB   1 21   -1.3488    1.5816
S  SKP  8
ID	FLIA3ANS0002
KNApSAcK_ID	C00009400
NAME	8-O-Methylretusin
CAS_RN	37816-20-9
FORMULA	C17H14O5
EXACTMASS	298.084123558
AVERAGEMASS	298.29006
SMILES	COc(c3)ccc(c3)C(=C2)C(=O)c(c1)c(O2)c(OC)c(O)c1
M  END

</pre>