Mol:FL5FECGS0010

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
   -0.3675   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3675   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1888   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7451   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7451   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1888    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3014   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8577   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8577   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3014    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3014   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4138    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9807   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5477    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5477    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9807    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4138    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9236    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2518   -1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1888   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9807    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6372   -0.3945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.2103   -0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5955   -0.7189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0022   -0.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.4333   -0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0613   -0.5069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.1144   -0.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8758   -0.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2432   -1.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1145    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0553   -0.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1984   -1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3489    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7158    1.0275    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 
 16 21  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 18  1  0  0  0  0 
 15 31  1  0  0  0  0 
  2 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 27 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  34  35 
M  SBL   2  1  37 
M  SMT   2  CH2OH 
M  SVB   2 37   -3.3489    0.2534 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1  OCH3 
M  SVB   1 35    -1.082   -0.7269 
S  SKP  8 
ID	FL5FECGS0010 
KNApSAcK_ID	C00005644 
NAME	Patuletin 7-glucoside 
CAS_RN	19833-25-1 
FORMULA	C22H22O13 
EXACTMASS	494.10604078999995 
AVERAGEMASS	494.40228 
SMILES	COc(c1O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C2=O)c(OC(c(c3)ccc(c3O)O)=C2O)c1)O 
M  END