Mol:FLIFHXNF0008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 35  0  0  0  0  0  0  0  0999 V2000 
   -1.8894    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8894   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3331   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7768   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7768    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3331    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2205   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3358   -0.4174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.3358    0.2250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2205    0.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8919   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8919   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4867   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0815   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0815   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4867   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2205   -1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5138    0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8921    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3358   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4666    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1055    1.2417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.3667    0.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6055    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1055    2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0815   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0815   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0693   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7838   -2.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6055    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1055    2.9737    0.0000 O   0  0  0  0  0  0  0  0  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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 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 11  2  0  0  0  0 
  7 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  9  1  0  0  0  0 
  8 20  1  0  0  0  0 
  1  2  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  30  31 
M  SBL   3  1  34 
M  SMT   3  CH2OH 
M  SVB   3 34   -3.0329     2.201 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  28  29 
M  SBL   2  1  32 
M  SMT   2  OCH3 
M  SVB   2 32    1.0693   -1.9402 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  30 
M  SMT   1  OCH3 
M  SVB   1 30    2.3185   -1.6315 
S  SKP  8 
ID	FLIFHXNF0008 
KNApSAcK_ID	C00009590 
NAME	Dalbinol 
CAS_RN	41993-79-7 
FORMULA	C23H22O8 
EXACTMASS	426.13146768 
AVERAGEMASS	426.41598000000005 
SMILES	C(O1)C(O5)C(O)(C(=O)c(c53)ccc(O4)c(CC4C(CO)=C)3)c(c2)c1cc(c2OC)OC 
M  END