Mol:FL3FABCS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -1.1364    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1364   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5801   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0238   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0238    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5801    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0888   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0888    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325    0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325   -1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5801   -1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7687    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3549    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9411    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9411    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3549    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7687    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6897   -0.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.1741   -1.3514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.6585   -1.0420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.9572   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.4522   -0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0091   -0.9389    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.2414   -1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8165   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1044   -1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6925    0.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2114   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1664    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5270    1.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2414    1.1398    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 
  3 12  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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9 13  1  0  0  0  0 
 19 20  1  1  0  0  0 
 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
  1 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 16 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  29  30 
M  SBL   2  1  32 
M  SMT   2  CH2OH 
M  SVB   2 32   -3.2114   -0.0439 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  OCH3 
M  SVB   1 34     3.527    1.5523 
S  SKP  8 
ID	FL3FABCS0001 
KNApSAcK_ID	C00006127 
NAME	Isocytisoside;Acacetin-6-C-glucoside;6-beta-D-Glucopyranosyl-5,7-dihydroxy-4'-methoxyflavone;6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one 
CAS_RN	4328-19-2 
FORMULA	C22H22O10 
EXACTMASS	446.121296924 
AVERAGEMASS	446.40408 
SMILES	c(c1C(O2)=CC(=O)c(c3O)c2cc(c([C@@H]([C@@H](O)4)OC([C@@H]([C@@H]4O)O)CO)3)O)cc(OC)cc1 
M  END