Mol:FLIB1LNS0009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.0044    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0044    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4481    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8918    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8918    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4481    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3355    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2208    0.4859    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.2208    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3355    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7769    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7769   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3717   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9665   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9665    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3717    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4469   -0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5607   -0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5607    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3717   -1.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3717   -2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0624   -0.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9329   -0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  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 
 14 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 12 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
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  SVB   2 24    0.0624   -0.4525 
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  SVB   1 22    0.9543   -1.0369 
S  SKP  8 
ID	FLIB1LNS0009 
KNApSAcK_ID	C00009543 
NAME	Lespedeol C;7,4'-Dihydroxy-2',3'-dimethoxyisoflavanone 
CAS_RN	79852-12-3 
FORMULA	C17H16O6 
EXACTMASS	316.094688244 
AVERAGEMASS	316.30534 
SMILES	COc(c(O)3)c(OC)c(cc3)C(C1)C(=O)c(c2)c(cc(O)c2)O1 
M  END