Mol:FL5FECNSS004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  0  0  0  0  0  0999 V2000 
   -1.8962   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8962   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3399   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7836   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7836   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3399   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2273   -1.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3290   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3290   -0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2273   -0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2273   -2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8851   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4521   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0191   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0191    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4521    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8851    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3393   -2.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6107    0.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5079   -0.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4315    1.7301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4315    2.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0321    1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8392    1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4315    1.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8882   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2082   -1.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5688   -1.7272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5688   -1.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5688   -2.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6107   -1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8962   -1.7065    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 
 18  3  1  0  0  0  0 
 15 19  1  0  0  0  0 
 20  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 21 24  2  0  0  0  0 
 25 21  1  0  0  0  0 
 16 25  1  0  0  0  0 
 28 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 27 28  1  0  0  0  0 
 26 28  1  0  0  0  0 
  8 26  1  0  0  0  0 
  2 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  33 
M  SMT   1 ^OCH3 
M  SBV   1 33   -6.7522    3.9683 
S  SKP  8 
ID	FL5FECNSS004 
KNApSAcK_ID	C00004980 
NAME	Patuletin 3,3'-di-O-sulfate 
CAS_RN	108925-76-4 
FORMULA	C16H12O14S2 
EXACTMASS	491.96684647200004 
AVERAGEMASS	492.39008 
SMILES	COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(c(O)c1)OS(O)(=O)=O 
M  END