Mol:FL5FFCGL0004

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -1.6361   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6361   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0798   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5235   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5235   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0798   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0328   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5891   -1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5891   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0328   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0328   -2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1452   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7122   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2792   -0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2792    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7122    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1452    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0798   -2.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1452   -1.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7122    1.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8633    0.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9683    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8597    2.2364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.1931    1.7200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.8150    1.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6334    0.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.4093    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8012    1.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.7567    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7465    1.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1934    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1291    1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8936    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1835   -1.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1232   -1.5527    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 
  3 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
  6 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 22 26  1  0  0  0  0 
 28 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  1 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  CH2OH 
M  SVB   2 35   -1.5224    1.7961 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  34  35 
M  SBL   1  1  37 
M  SMT   1  OCH3 
M  SVB   1 37   -1.9933   -0.1327 
S  SKP  8 
ID	FL5FFCGL0004 
KNApSAcK_ID	C00005700 
NAME	Ranupenin 8-glucoside 
CAS_RN	67550-03-2 
FORMULA	C22H22O13 
EXACTMASS	494.10604078999995 
AVERAGEMASS	494.40228 
SMILES	O(c12)C(c(c4)ccc(c4O)O)=C(C(c1c(cc(OC)c2O[C@H](O3)[C@@H](O)[C@H]([C@H](C(CO)3)O)O)O)=O)O 
M  END