Mol:FL5FAAGL0049

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 54 59  0  0  0  0  0  0  0  0999 V2000 
   -3.4166    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4166    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8603    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3040    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3040    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8603    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7477    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1914    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1914    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7477    1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7477   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6353    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0683    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4987    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4987    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0683    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6353    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9727    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7972    0.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8603   -0.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1326    2.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4066   -1.0360    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.9894   -0.6995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.8045   -1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9894   -1.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.4066   -2.3341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.5915   -1.6870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.5741   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1300   -1.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0708   -3.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6277    0.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.0701   -0.3178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.7072   -0.0700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.3219   -0.0634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8752    0.3834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.3178    0.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3804   -0.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0722   -0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3131   -0.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7414    2.6587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.1838    2.0747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.8209    2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.4356    2.3291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.9889    2.7759    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.4316    2.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4942    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1859    1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4356    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8752    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3752    1.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7458    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5583    4.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2014   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1953   -2.1754    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 
  1 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 21 15  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 23 19  1  0  0  0  0 
 31 32  1  1  0  0  0 
 32 33  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 32 37  1  0  0  0  0 
 33 38  1  0  0  0  0 
 28 31  1  0  0  0  0 
 34 39  1  0  0  0  0 
 40 41  1  1  0  0  0 
 41 42  1  1  0  0  0 
 43 42  1  1  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 40  1  0  0  0  0 
 41 46  1  0  0  0  0 
 42 47  1  0  0  0  0 
 43 48  1  0  0  0  0 
 40 21  1  0  0  0  0 
 35 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 44 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 25 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  53  54 
M  SBL   3  1  58 
M  SMT   3  CH2OH 
M  SVB   3 58   -1.1482   -2.3183 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  51  52 
M  SBL   2  1  56 
M  SMT   2  CH2OH 
M  SVB   2 56    3.8255    2.4349 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  49  50 
M  SBL   1  1  54 
M  SMT   1  CH2OH 
M  SVB   1 54    2.7118    0.0424 
S  SKP  8 
ID	FL5FAAGL0049 
KNApSAcK_ID	C00005246 
NAME	Kaempferol 3-sophoroside-4'-glucoside 
CAS_RN	132923-22-9 
FORMULA	C33H40O21 
EXACTMASS	772.206208342 
AVERAGEMASS	772.6581 
SMILES	c(c6O)c(c(c(O)c6)3)OC(=C(O[C@@H](C4O[C@@H](O5)[C@@H]([C@H](O)[C@@H](C(CO)5)O)O)O[C@H](CO)[C@@H](C4O)O)C3=O)c(c1)ccc(O[C@@H](O2)[C@@H]([C@@H]([C@H](O)C2CO)O)O)c1 
M  END