Mol:FL3FGGNS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 32  0  0  0  0  0  0  0  0999 V2000 
   -2.2410   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2410   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1284   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1284   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721   -1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0158   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0158   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721    0.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5721   -1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6742    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6742    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1072    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -2.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6847   -3.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5983    0.4082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0984    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067    0.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9702    1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9555   -0.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9474   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2410    1.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9555    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5403   -0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4063   -0.8893    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 
 16 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 15 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 14 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  29  30 
M  SBL   6  1  31 
M  SMT   6  OCH3 
M  SVB   6 31    1.8838   -0.0957 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  27  28 
M  SBL   5  1  29 
M  SMT   5  OCH3 
M  SVB   5 29     2.241    1.0925 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  25  26 
M  SBL   4  1  27 
M  SMT   4  OCH3 
M  SVB   4 27   -2.9555   -0.7614 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25   -1.4067    0.6837 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -2.5983    0.4082 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21   -2.1212   -1.3346 
S  SKP  8 
ID	FL3FGGNS0005 
KNApSAcK_ID	C00003974 
NAME	3'-Hydroxy-5,6,7,8,4',5'-hexamethoxyflavone 
CAS_RN	42557-19-7 
FORMULA	C21H22O9 
EXACTMASS	418.126382302 
AVERAGEMASS	418.39398 
SMILES	COc(c(O)1)c(cc(C(O3)=CC(c(c32)c(OC)c(c(c(OC)2)OC)OC)=O)c1)OC 
M  END