Mol:FL5FEGNS0013

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -1.4797   -1.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9338   -1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5543   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7206   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2664   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6459   -2.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3411   -2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5073   -2.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0531   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4326   -3.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6952   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2193   -4.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8517   -4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0211   -4.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5581   -5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9258   -5.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7563   -4.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0084   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2652   -5.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2961   -1.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1180   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7895   -1.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1765   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4732   -3.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.4391   -3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.9870   -5.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.9529   -5.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7189   -5.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3965   -6.6557    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 
 15 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 16 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  28  29 
M  SBL   5  1  30 
M  SMT   5  OCH3 
M  SVB   5 30    1.5693    1.7424 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  26  27 
M  SBL   4  1  28 
M  SMT   4  OCH3 
M  SVB   4 28    2.0624    -0.022 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  26 
M  SMT   3  OCH3 
M  SVB   3 26    0.3617   -0.9854 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24   -2.4197     0.482 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -2.7769   -0.6877 
S  SKP  8 
ID	FL5FEGNS0013 
KNApSAcK_ID	C00004833 
NAME	Murrayanol 
CAS_RN	76444-62-7 
FORMULA	C20H20O9 
EXACTMASS	404.11073223799997 
AVERAGEMASS	404.3674 
SMILES	c(c3OC)(OC)cc(O1)c(c3O)C(C(=C1c(c2)cc(OC)c(O)c2OC)OC)=O 
M  END