Mol:FL7DAAGO0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 33  0  0  0  0  0  0  0  0999 V2000 
   -0.4793    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4793   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0770   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6333   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6333    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0770    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1896   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7459   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7459    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1896    0.4725    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    2.3020    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8690    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4359    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4359    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8690    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0027    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0354    0.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0770   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4262    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9106   -0.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1681   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4517   -0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9723    0.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7307    0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0027   -0.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7144   -0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7427   -0.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0263    0.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3118    0.4843    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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 14 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 18  1  0  0  0  0 
 25 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1 ^CH2OH 
M  SBV   1 32   -4.8339    4.8568 
S  SKP  8 
ID	FL7DAAGS0002 
KNApSAcK_ID	C00006621 
NAME	Apigeninidin 7-glucoside 
CAS_RN	53948-06-4 
FORMULA	C21H21O9 
EXACTMASS	417.11855727 
AVERAGEMASS	417.38604 
SMILES	Oc(c4)ccc(c4)c(c3)[o+1]c(c(c3)2)cc(cc2O)OC(O1)C(O)C(O)C(O)C1CO 
M  END