Mol:FL3FAGNSS002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 32  0  0  0  0  0  0  0  0999 V2000 
   -1.0132   -0.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0132   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5621   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1110   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1110   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5621   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3400   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7911   -1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7911   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3400   -0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3400   -2.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2420   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7017   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1614   -0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1614   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7017    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2420   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5621   -2.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6211    0.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6211   -0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7102    0.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7102    1.6177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2260    1.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7102    2.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0288    1.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4839   -0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1054   -0.4655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1054    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6211   -0.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1054   -1.0156    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 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  2  0  0  0  0 
 21 16  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
 27 30  2  0  0  0  0 
 26  1  1  0  0  0  0 
S  SKP  8 
ID	FL3FAGNSS002 
KNApSAcK_ID	C00004457 
NAME	Tricetin 7,3'-disulfate 
CAS_RN	59176-60-2 
FORMULA	C15H10O13S2 
EXACTMASS	461.956281786 
AVERAGEMASS	462.3641 
SMILES	Oc(c1)c(O)c(cc1C(=C3)Oc(c2)c(C(=O)3)c(O)cc2OS(O)(=O)=O)OS(O)(=O)=O 
M  END