Mol:FL2FGGNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -2.1041   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1041   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5478   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9915   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9915   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5478    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4352   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1211   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1211   -0.1713    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.4352    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6772    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2442   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8111    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8111    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2442    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6772    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4352   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4338   -0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8186    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4338    1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4614    0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9615    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9850    1.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7602    2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2698    0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8333    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5478   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5478   -3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8186   -0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8105   -0.5952    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 14  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 15 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  3 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  29  30 
M  SBL   5  1  32 
M  SMT   5  OCH3 
M  SVB   5 32   -2.8186   -0.7222 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  27  28 
M  SBL   4  1  30 
M  SMT   4  OCH3 
M  SVB   4 30   -1.9842   -1.2954 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28   -1.2698    0.7229 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26    1.5276    1.7079 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -2.4614    0.4474 
S  SKP  8 
ID	FL2FGGNS0001 
KNApSAcK_ID	C00008347 
NAME	Agecorynin  B 
CAS_RN	77053-47-5 
FORMULA	C21H22O9 
EXACTMASS	418.126382302 
AVERAGEMASS	418.39398 
SMILES	COc(c12)cc(C(O4)CC(c(c43)c(OC)c(c(c(OC)3)OC)OC)=O)cc(OCO2)1 
M  END