Mol:FLIC1LNP0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
   -0.7111    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7111   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1548   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4015   -0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4015    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1548    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9578   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5141   -0.1281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.5141    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9578    0.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0702   -0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0702   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6650   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2598   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2598   -0.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6650   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1548    1.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2674    0.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4760   -1.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7111    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2674    1.4778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.8570    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2674    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4465    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0359    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6242    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2112    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6242    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6650   -2.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1258   -1.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9919   -2.1360    0.0000 C   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 
  1  2  1  0  0  0  0 
  6 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 12 19  1  0  0  0  0 
 17 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  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 
 26 28  1  0  0  0  0 
 13 29  1  0  0  0  0 
 14 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
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    3.4968   -1.3422 
S  SKP  8 
ID	FLIC1LNP0012 
KNApSAcK_ID	C00009738 
NAME	Nitidulin 
CAS_RN	66446-87-5 
FORMULA	C26H30O5 
EXACTMASS	422.20932407 
AVERAGEMASS	422.5134 
SMILES	O(c42)CC(Cc2ccc(c43)OC(C)(CCC=C(C)C)C=C3)c(c(O)1)ccc(c1O)OC 
M  END