Mol:FL5FF8NS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
   -1.7790   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4462   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4462   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0023    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5693   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1362    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1362    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5693    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0023    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5693    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4355    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9447    0.7182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5082    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1362    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6361    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3122   -1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1783   -1.8182    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 
  3 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  27 
M  SMT   3  OCH3 
M  SVB   3 27    0.6451   -1.0246 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.1362    0.4428 
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   -0.9447    0.7182 
S  SKP  8 
ID	FL5FF8NS0004 
KNApSAcK_ID	C00004714 
NAME	5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone 
CAS_RN	117259-16-2 
FORMULA	C18H16O8 
EXACTMASS	360.08451748799996 
AVERAGEMASS	360.31484 
SMILES	c(c(C(O2)=C(C(c(c(O)3)c2c(c(OC)c3)OC)=O)OC)1)(O)c(O)ccc1 
M  END