Mol:FL5FAANI0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
   -1.9626   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9626   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8500   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8500   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2937   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2626   -1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2626   -0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2937   -0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2937   -2.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8187   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3857   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9527   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9527    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3857    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8187    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5195   -0.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8424   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5195    0.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9624    0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9624    1.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5185    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8502    0.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063    1.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4063    2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6918    1.1016    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 
 18  1  1  0  0  0  0 
  8 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
  6 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 22 26  2  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  27  28  29 
M  SBL   1  1  29 
M  SMT   1 COOH 
M  SBV   1 29   -7.2186    4.1664 
S  SKP  8 
ID	FL5FAANI0006 
KNApSAcK_ID	C00005002 
NAME	3,5,7,4'-Tetrahydroxy-8-C-(3-methylsuccinoyl)flavone;3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-alpha-methyl-gamma,4-dioxo-4H-1-benzopyran-8-butanoic acid 
CAS_RN	116368-96-8 
FORMULA	C20H16O9 
EXACTMASS	400.07943210999997 
AVERAGEMASS	400.33564 
SMILES	c(c3)(ccc(O)c3)C(O1)=C(C(c(c2O)c1c(c(O)c2)C(CC(C)C(O)=O)=O)=O)O 
M  END