Mol:FL3FECGS0033

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 36 39  0  0  0  0  0  0  0  0999 V2000 
   -3.1630   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1630   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7119   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2609   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2609   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7119    0.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8098   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3587   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3587   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8098    0.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6381   -1.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9078    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4481   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0116    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0116    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4481    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9078    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7119   -1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5783    0.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0962   -0.1249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.3936   -0.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.1263   -0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6185   -1.3103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.3212   -0.9827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.5884   -0.7296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.3957    0.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1447   -0.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5942   -1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7412   -1.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4556   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5040    0.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9704    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7117    1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7837    2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0534   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4020   -2.3299    0.0000 O   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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 21 19  1  0  0  0  0 
  2 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 16 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 23 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  35  36 
M  SBL   4  1  38 
M  SMT   4  CH2OH 
M  SVB   4 38    3.7412    0.5528 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  33  34 
M  SBL   3  1  36 
M  SMT   3  OCH3 
M  SVB   3 36   -0.1867    1.4049 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  34 
M  SMT   2  OCH3 
M  SVB   2 34    -3.504    0.4729 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32   -3.7412   -1.2723 
S  SKP  8 
ID	FL3FECGS0033 
KNApSAcK_ID	C00004416 
NAME	6-Hydroxyluteolin 6,7,3'-trimethyl ether 4'-glucoside 
CAS_RN	41087-97-2 
FORMULA	C24H26O12 
EXACTMASS	506.142426296 
AVERAGEMASS	506.45604 
SMILES	c(c3OC)c(ccc(O[C@@H](C4O)O[C@@H]([C@@H](C(O)4)O)CO)3)C(O2)=CC(=O)c(c21)c(c(c(OC)c1)OC)O 
M  END