Mol:FL3FEAGS0015

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -0.4125    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1003    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2786    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0563    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5692    2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7473    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1219    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2130    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7259    2.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9040    2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4543    2.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0605    3.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8790    3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2202    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7430    4.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9245    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5833    3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5906    0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0841    4.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6848    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1858    0.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.6702   -0.4073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.9277   -0.1186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2112   -0.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7319    0.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4903    0.1375    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.7623   -0.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4740   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5023   -0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6427    0.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3851    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0465    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4590    1.5696    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 
 15 19  1  0  0  0  0 
 20  3  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 
  2 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   -2.6911     1.023 
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   -0.5863   -0.3027 
S  SKP  8 
ID	FL3FEAGS0015 
KNApSAcK_ID	C00004231 
NAME	Hispidulin 7-glucoside 
CAS_RN	17680-84-1 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(O)c(C(=O)1)c(c3)OC(c(c2)ccc(c2)O)=C1 
M  END