Mol:FLIB1AGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -1.3038    1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7475    0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1912    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3649    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3649    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9416   -0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5183    0.1717    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.5183    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9416    1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7473    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1912   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9416   -0.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0947   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0947   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6460   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1974   -0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1974   -0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6460    0.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4077    0.9549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.0615    0.4979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5629    0.6918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0433    0.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.4314    1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9407    0.8638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.1059    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6013    0.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2772    0.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8789    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0481    2.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0634   -1.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9295   -1.7977    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  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  5  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  1  1  0  0  0 
 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22  1  1  0  0  0  0 
 24 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 16 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  28  29 
M  SBL   2  1  31 
M  SMT   2  CH2OH 
M  SVB   2 31    -2.683    1.2029 
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    3.3915   -1.0039 
S  SKP  8 
ID	FLIB1AGS0001 
KNApSAcK_ID	C00010174 
NAME	Dihydroformononetin 7-O-glucoside;2,3-Dihydro-ononin 
CAS_RN	66918-17-0 
FORMULA	C22H24O9 
EXACTMASS	432.14203236599997 
AVERAGEMASS	432.42056 
SMILES	c(c1)c(ccc1C(C(=O)4)COc(c42)cc(O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)cc2)OC 
M  END