Mol:FL3FADGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -0.4757    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4757    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0247   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4264    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4264    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0247    0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8775   -0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3285    0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3285    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8775    0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0492   -0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7794    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2391    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6989    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6989    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2391    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7794    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0247   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6989    1.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9258    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5753   -1.0575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.0597   -1.7381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.3172   -1.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6007   -1.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.1213   -0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7709   -1.2637    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.2891   -1.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8635   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8917   -2.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4690    2.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8575    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9613   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9068    0.0420    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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
  1 20  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 16 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  CH2OH 
M  SVB   2 35   -1.9613   -0.2837 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  OCH3 
M  SVB   1 33     2.469    2.1635 
S  SKP  8 
ID	FL3FADGS0001 
KNApSAcK_ID	C00004335 
NAME	Luteolin 3'-methyl ether 5-glucoside 
CAS_RN	74336-86-0 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	c(c4O)(cc(cc4)C(O3)=CC(=O)c(c23)c(cc(c2)O)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O)OC 
M  END