Mol:FL3FACGS0039

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
   -3.4568   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4568   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0057   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5546   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5546   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0057   -0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1036   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6525   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6525   -1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1036   -0.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1036   -2.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2016   -0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7419   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2822   -0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2822   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7419   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2016   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9763   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0057   -2.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3122   -0.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7419    0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6418    0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2542   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9996   -0.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7496   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1373    0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3918   -0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9219    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6988    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6967   -0.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1004    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4631    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7656    1.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0639    2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7011    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3987    1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3987    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7026    1.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0288    1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1237    2.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2618   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9763   -0.8623    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 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 16 21  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 20  1  0  0  0  0 
 32 31  1  1  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  1  0  0  0 
 36 31  1  1  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 35 28  1  0  0  0  0 
 25 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  41  42 
M  SBL   1  1  45 
M  SMT   1 CH2OH 
M  SBV   1 45   -8.9175    3.5835 
S  SKP  8 
ID	FL3FACGS0039 
KNApSAcK_ID	C00004299 
NAME	Luteolin 4'-neohesperidoside 
CAS_RN	70404-48-7 
FORMULA	C27H30O15 
EXACTMASS	594.15847029 
AVERAGEMASS	594.5181 
SMILES	c(O)(c1)cc(c(C5=O)c1OC(=C5)c(c4)cc(O)c(c4)OC(O2)C(OC(O3)C(C(O)C(O)C(C)3)O)C(O)C(O)C2CO)O 
M  END