Mol:Albiflorin

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 38  0  0  0  0  0  0  0  0999 V2000 
    1.9950   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9950   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2805    0.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2805   -1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5661   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5661   -1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6958    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9013    0.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3870   -0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2805   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8287   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7095   -1.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6537   -0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5649   -1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7958    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7958    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5103    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5103    0.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2247    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2247    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0813    1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5103    2.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9392    1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9392    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6537    0.5348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8640   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5786   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1496   -1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8640   -2.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5786   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2931   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2931   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0076   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0076   -1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  2  1  1  0 
  3  1  1  0 
  4  2  1  0 
  5  3  1  0 
  6  4  1  0 
  6  5  1  0 
  3  7  1  6 
  3  8  1  1 
  5  9  1  0 
  5 10  1  1 
 11  8  1  1 
 11 10  1  1 
  4 10  1  1 
  2 12  1  1 
 11 13  2  0 
 14 10  1  1 
  9 15  1  0 
 15 16  1  0 
 17 16  1  0 
 18 15  1  0 
 19 17  1  0 
 20 18  1  0 
 20 19  1  0 
 16 21  1  0 
 17 22  1  0 
 19 23  1  0 
 20 24  1  0 
 24 25  1  0 
 27 26  1  0 
 26 28  1  0 
 28 14  1  0 
 26 29  2  0 
 27 30  1  0 
 31 30  2  0 
 32 27  2  0 
 33 31  1  0 
 34 32  1  0 
 34 33  2  0 
S  SKP  9 
ID	Albiflorin 
KNApSAcK_ID	C00033623 
NAME	Albiflorin 
CAS_RN	39011-90-0 
FORMULA	C23H28O11 
EXACTMASS	480.163161738 
AVERAGEMASS	480.46182000000005 
SMILES	OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1 
AUTODRAW	FALSE 
M  END