Mol:FLIAAINI0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 36  0  0  0  0  0  0  0  0999 V2000 
   -1.8071    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8071   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2508   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6945   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6945    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2508    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1382   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4181   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4181    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1382    0.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9742   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9742   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5690   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1638   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1638   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5690   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1382   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3632   -0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3632    0.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2508   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7580   -1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3632   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9181   -1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9181   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4730   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5690    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1620    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1620    1.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7538    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5702    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1516   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8661   -2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7585   -0.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4730   -0.4612    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  2  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 
  7 17  2  0  0  0  0 
  2 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 13 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  33 
M  SMT   1 OCH3 
M  SBV   1 33   -5.2110    5.0198 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  33  34 
M  SBL   2  1  35 
M  SMT   2 OCH3 
M  SBV   2 35   -4.1988    5.5348 
S  SKP  8 
ID	FLIAAINI0001 
KNApSAcK_ID	C00009924 
NAME	Pumilaisoflavone C;5,7,4'-Trihydroxy-3',5'-dimethoxy-6,2'-diprenylisoflavone 
CAS_RN	122221-90-3 
FORMULA	C27H30O7 
EXACTMASS	466.199153314 
AVERAGEMASS	466.52290000000005 
SMILES	CC(C)=CCc(c(C(C(=O)2)=COc(c3)c(c(O)c(CC=C(C)C)c3O)2)1)c(OC)c(O)c(c1)OC 
M  END