Mol:FL3FGGNS0006

Revision as of 09:00, 7 October 2008

<pre>

Copyright: ARM project http://www.metabolome.jp/
 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.2410   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983    0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.3134    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
  9 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
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  1   6 SUP
M  SLB  1   6   6
M  SAL   6  2  29  30
M  SBL   6  1  31
M  SMT   6  OCH3
M  SVB   6 31   -2.5983    0.4474
M  STY  1   5 SUP
M  SLB  1   5   5
M  SAL   5  2  27  28
M  SBL   5  1  29
M  SMT   5  OCH3
M  SVB   5 29     2.241    1.1317
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  25  26
M  SBL   4  1  27
M  SMT   4  OCH3
M  SVB   4 27    1.8838   -0.0565
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  23  24
M  SBL   3  1  25
M  SMT   3  OCH3
M  SVB   3 25    1.3907    1.7079
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   -2.1212   -1.2954
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   -2.9555   -0.7222
S  SKP  8
ID	FL3FGGNS0006
KNApSAcK_ID	C00003975
NAME	8-Hydroxy-5,6,7,3',4',5'-hexamethoxyflavone
CAS_RN	135010-80-9
FORMULA	C21H22O9
EXACTMASS	418.126382302
AVERAGEMASS	418.39398
SMILES	COc(c1OC)c(cc(C(O3)=CC(c(c32)c(OC)c(c(c2O)OC)OC)=O)c1)OC
M  END

</pre>