Mol:FLIF1LGF0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 41 46  0  0  0  0  0  0  0  0999 V2000 
   -1.4390    2.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8827    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5841    1.6395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.2379    1.1825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.7393    1.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2196    1.3706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.6078    1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1171    1.5484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.4245    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7777    1.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4536    0.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4289    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1274    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6835    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6835   -0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2602   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8369   -0.6494    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.8369    0.0166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.2602    0.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4287   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1274   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2602   -1.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4133   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4133   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9646   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5160   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5160   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9646   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1395    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8827    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0062    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6450    1.0331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.9063    0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9904    0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4137    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5258   -2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2403   -2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5160   -1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5160   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6908    2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1033    3.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  3  4  1  1  0  0  0 
  4  5  1  1  0  0  0 
  6  5  1  1  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  3  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  1  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  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 14  1  0  0  0  0 
 12 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
 16 22  2  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  2 29  1  0  0  0  0 
  2 30  1  0  0  0  0 
 13 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 12  1  0  0  0  0 
 28 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 18  1  0  0  0  0 
 32  2  1  0  0  0  0 
 25 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 26 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  40  41 
M  SBL   3  1  45 
M  SMT   3  CH2OH 
M  SVB   3 45   -3.3227    2.4649 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  38  39 
M  SBL   2  1  43 
M  SMT   2  OCH3 
M  SVB   2 43    3.7101    -1.825 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  36  37 
M  SBL   1  1  41 
M  SMT   1  OCH3 
M  SVB   1 41    2.5258   -2.0962 
S  SKP  8 
ID	FLIF1LGF0003 
KNApSAcK_ID	C00010178 
NAME	Dalpanol O-glucoside 
CAS_RN	52059-86-6 
FORMULA	C29H34O12 
EXACTMASS	574.2050265519999 
AVERAGEMASS	574.5730599999999 
SMILES	O[C@H]([C@@H]1O)C(O[C@@H](OC(C(O6)Cc(c56)c(c4cc5)OC(C2)C(C(=O)4)c(c3)c(cc(OC)c3OC)O2)(C)C)[C@H]1O)CO 
M  END