Mol:FL1A3CNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -1.2456   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2456    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7648    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2841    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2841   -0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7648   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6754   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3230   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6754    0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8032    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1187   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0026   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3029   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9035   -0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2037   -0.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9035    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3029    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8032   -0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5311   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2032    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5052    1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0861    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  2  1  0  0  0  0 
  4 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 11 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 
 15 18  1  0  0  0  0 
  7 19  2  0  0  0  0 
 16 20  1  0  0  0  0 
  3 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23   -1.5052    1.0928 
S  SKP  8 
ID	FL1A3CNS0002 
KNApSAcK_ID	C00008030 
NAME	Leptosidin 
CAS_RN	486-214-8 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c(O)3)c(o1)c(cc3)c(=O)c(=Cc(c2)cc(O)c(O)c2)1 
M  END