Mol:FL5FF9NI0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -1.6901    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6901    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1338   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5775    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5775    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1338    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0212   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5351    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5351    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0212    0.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0212   -0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0912    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6581    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2251    0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2251    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6581    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0912    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0912   -0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1338   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2462    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0912   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5136   -1.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2462   -0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2462   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8558    1.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4194    2.4578    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 
  1 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
  6 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  27  28 
M  SBL   1  1  29 
M  SMT   1  OCH3 
M  SVB   1 29   -0.8558    1.5581 
S  SKP  8 
ID	FL5FF9NI0003 
KNApSAcK_ID	C00004918 
NAME	3,5,7-Trihydroxy-8-methoxyflavone 3-angelate 
CAS_RN	122585-70-0 
FORMULA	C21H18O7 
EXACTMASS	382.10525293 
AVERAGEMASS	382.36342 
SMILES	COc(c13)c(O)cc(c1C(=O)C(OC(=O)C(C)=CC)=C(O3)c(c2)cccc2)O 
M  END