Mol:FL5FECGL0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -2.7507   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7507   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1944   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6381   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6381   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1944    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0818   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5255   -0.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5255   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0818    0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0818   -1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0306    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5976   -0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1646    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1646    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5976    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0306    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3068    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1226   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1681   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7804   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5259   -1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2758   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6636   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9181   -1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4410   -0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1869   -0.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4649   -1.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7314    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1944   -1.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5976    1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7507   -1.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4652   -1.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4652   -0.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7507   -1.0580    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 
  1 18  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 21 19  1  0  0  0  0 
 19  8  1  0  0  0  0 
 23 22  1  1  0  0  0 
 15 29  1  0  0  0  0 
  3 30  1  0  0  0  0 
 16 31  1  0  0  0  0 
 23 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  2 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 CH2OH 
M  SBV   1 35   -4.6848    5.3878 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  34  35 
M  SBL   2  1  37 
M  SMT   2 ^OCH3 
M  SBV   2 37   -5.8742    5.4625 
S  SKP  8 
ID	FL5FECGL0003 
KNApSAcK_ID	C00005639 
NAME	Patuletin 3-glucoside 
CAS_RN	19833-27-3 
FORMULA	C22H22O13 
EXACTMASS	494.10604078999995 
AVERAGEMASS	494.40228 
SMILES	O(C(=C(c(c4)cc(c(O)c4)O)3)C(=O)c(c2O3)c(c(OC)c(c2)O)O)C(O1)C(O)C(C(C(CO)1)O)O 
M  END