Mol:FL5FAANCN001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -1.2119   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2119   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7996   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3872   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3872   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7996   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0252   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4375   -0.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4375   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0252   -0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8496   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7996    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6195    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2030    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7438    0.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4944    0.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2645    0.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7447    1.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7191    1.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0729    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6240   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3212   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7929   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7929    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3212    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8496    0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2645    0.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7996   -1.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0252   -1.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9770   -1.2332    0.0000 O   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 
  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 
  9 11  1  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 12  1  0  0  0  0 
 15 17  2  0  0  0  0 
 14 18  1  4  0  0  0 
 14 19  1  0  0  0  0 
 12 20  1  4  0  0  0 
  1 21  1  0  0  0  0 
 11 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 11  1  0  0  0  0 
 24 27  1  0  0  0  0 
  3 28  1  0  0  0  0 
  7 29  2  0  0  0  0 
  8 30  1  0  0  0  0 
S  SKP  8 
ID	FL5FAANCN001 
KNApSAcK_ID	C00002347 
NAME	Lilaline 
CAS_RN	110011-49-9 
FORMULA	C20H17NO7 
EXACTMASS	383.100501903 
AVERAGEMASS	383.35151999999994 
SMILES	N(C([H])1c(c(O)4)c(c(c(O)c4)2)OC(c(c3)ccc(O)c3)=C(C2=O)O)C(C(C1)([H])C)=O 
M  END