Mol:FLIB1LNS0012

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.1831    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1831    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.0421    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    1.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7392    1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142   -0.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    1.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3820    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6538   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5199   -1.6763    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  1  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 
  1 17  1  0  0  0  0 
  7 18  2  0  0  0  0 
 16 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23    2.0247   -0.8826 
S  SKP  8 
ID	FLIB1LNS0012 
KNApSAcK_ID	C00009960 
NAME	(3R)-7,2',3'-Trihydroxy-4'-methoxyisoflavanone 
CAS_RN	122587-88-6 
FORMULA	C16H14O6 
EXACTMASS	302.07903818 
AVERAGEMASS	302.27876000000003 
SMILES	COc(c3)c(O)c(O)c(c3)[C@H](C1)C(=O)c(c2)c(cc(O)c2)O1 
M  END