Mol:FL1DHYNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.3304    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3304   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7764   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2224   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2224    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7764    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6687   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1161   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4352   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9853   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5237   -0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0621   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0621    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5237    0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9853    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6687   -0.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9388    0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3148    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9388   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0784   -0.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7928   -0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0036   -0.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7109   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6003    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3148    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  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 11  2  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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
  1 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19  2  1  0  0  0  0 
 11 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 13 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1 OCH3 
M  SBV   1 22   -7.0822    3.2678 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2 OCH3 
M  SBV   2 24   -7.0757    3.2640 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  26 
M  SMT   3 OCH3 
M  SBV   3 26   -6.0987    3.7339 
S  SKP  8 
ID	FL1DHYNS0002 
KNApSAcK_ID	C00007957 
NAME	Dihydroisomilletenone methyl ether 
CAS_RN	96400-41-8 
FORMULA	C19H20O6 
EXACTMASS	344.125988372 
AVERAGEMASS	344.3585 
SMILES	c(c32)(OCO3)ccc(c2)C(=O)CC(c(c(OC)1)ccc(OC)c1)OC 
M  END