Mol:FL1C3CGS0015

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 35  0  0  0  0  0  0  0  0999 V2000 
   -1.3393    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3393   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7853   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2313   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2313    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7853    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3224   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8749   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4263   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9764   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5148   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0532   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0532    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5148    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9764    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3224   -1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7853   -1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8930    0.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8242   -0.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5914   -0.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9187    0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5725    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0739    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5542    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9424    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4517    0.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3059    0.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1123    0.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7882   -0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5914    0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3059    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4988    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2956    1.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  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 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  3 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 19  2  1  0  0  0  0 
 12 20  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 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 13 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  32 
M  SMT   1 OCH3 
M  SBV   1 32   -8.6138    4.9648 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  34 
M  SMT   2 ^CH2OH 
M  SBV   2 34   -9.1991    5.0524 
S  SKP  8 
ID	FL1C3CGS0015 
KNApSAcK_ID	C00007906 
NAME	Okanin 4-methyl ether 4'-glucoside 
CAS_RN	94285-20-8 
FORMULA	C22H24O11 
EXACTMASS	464.13186161 
AVERAGEMASS	464.41936000000004 
SMILES	c(c1)(c(ccc1C=CC(=O)c(c2)c(c(O)c(OC(C(O)3)OC(CO)C(C3O)O)c2)O)OC)O 
M  END