Mol:FL5FEANSS002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -1.8838    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8838   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3275   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7712   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7712    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3275    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2149   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3414   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3414    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2149    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2149   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8975    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4645    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0315    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0315    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4645    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8975    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3275   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5983    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4407    0.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1175   -0.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8975   -0.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4781   -0.7709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4781   -0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4781   -1.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5983   -0.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8838   -0.8121    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 
 20  1  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  2  0  0  0  0 
 22 23  1  0  0  0  0 
 21 23  1  0  0  0  0 
  8 22  1  0  0  0  0 
  2 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  28 
M  SMT   1 ^OCH3 
M  SBV   1 28   -6.7398    4.8627 
S  SKP  8 
ID	FL5FEANSS002 
KNApSAcK_ID	C00004953 
NAME	6-Methoxykaempferol 3-O-sulfate 
CAS_RN	111348-29-9 
FORMULA	C16H12O10S 
EXACTMASS	396.015117294 
AVERAGEMASS	396.32648000000006 
SMILES	COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)ccc(O)c1 
M  END