Mol:FL5FCANI0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -1.9631   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9631   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8505   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8505   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2942   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2621   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2621   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2942    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2942   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8182    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3852   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9522    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9522    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3852    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8182    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8419   -1.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068   -1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5190    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9629    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9629    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4068    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5190    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3077    0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7815    1.2002    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 
  8 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
  1 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  SVB   1 28   -2.3077    0.3196 
S  SKP  8 
ID	FL5FCANI0001 
KNApSAcK_ID	C00005003 
NAME	Isoanhydroicaritin 
CAS_RN	28610-30-2 
FORMULA	C21H20O6 
EXACTMASS	368.125988372 
AVERAGEMASS	368.37989999999996 
SMILES	COc(c3)c(c(c(c(O)3)2)OC(=C(C2=O)O)c(c1)ccc(O)c1)CC=C(C)C 
M  END