Mol:FL5FEAGS0005

From Metabolomics.JP
Jump to: navigation, search

FL5FEAGS0005.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -3.1496   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1496   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5933   -1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0370   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0370   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5933    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4807   -1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9244   -0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9244   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4807    0.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4807   -1.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3683    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1987   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7656    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7656    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1987    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3683    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7057    0.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4910   -1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3324    1.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7057   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7855    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5109    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9895    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8113    1.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0859    1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6072    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2744    1.7010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2264    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6625    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7057    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0298   -1.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3153   -1.8203    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 
  1 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 20 15  1  0  0  0  0 
  2 21  1  0  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 26 20  1  0  0  0  0 
  3 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  32  33 
M  SBL   1  1  35 
M  SMT   1 OCH3 
M  SBV   1 35   -8.9444    3.2270 
S  SKP  8 
ID	FL5FEAGS0005 
KNApSAcK_ID	C00005314 
NAME	Vogelin 
CAS_RN	35286-53-4 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	Oc(c(OC)1)c(cc(O2)c1C(C(=C2c(c4)ccc(c4)OC(C3O)OC(C(O)C3O)C)O)=O)O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox