Mol:FL3FACGSS002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 36 39  0  0  0  0  0  0  0  0999 V2000 
   -2.7030    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7030   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2519   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8008   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8008    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2519    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3498   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8987   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8987    0.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3498    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3498   -1.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4478    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0119    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4716    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4716    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0119    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4478    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2225    0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2519   -1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0660    1.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1171    0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1171    1.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1171   -0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8989    0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4369    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0492   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7947    0.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5446   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9324    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1869    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7169    0.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4938    0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4917    0.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3001   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.8989   -0.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0996    0.0680    0.0000 O   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 
 18  1  1  0  0  0  0 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 28  1  1  0  0  0 
 29 28  1  1  0  0  0 
 29 30  1  0  0  0  0 
 30 25  1  0  0  0  0 
 25 31  1  0  0  0  0 
 30 32  1  0  0  0  0 
 29 33  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 14 36  1  0  0  0  0 
 26 36  1  0  0  0  0 
S  SKP  8 
ID	FL3FACGSS002 
KNApSAcK_ID	C00004327 
NAME	Luteolin 7-sulfate-3'-glucoside 
CAS_RN	33530-70-0 
FORMULA	C21H20O14S 
EXACTMASS	528.057376038 
AVERAGEMASS	528.4411 
SMILES	c(c2)(C(=C4)Oc(c(C(=O)4)3)cc(cc(O)3)OS(O)(=O)=O)cc(c(O)c2)OC(O1)C(O)C(O)C(O)C1CO 
M  END