Mol:FLIC3LNS0004

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -2.1515    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1515    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5952   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0389    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0389    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5952    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4826   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0737    0.0105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0737    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4826    0.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6298   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6298   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2246   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8194   -0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8194   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2246    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7708    1.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2246    0.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5952    1.6161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4136    0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6854   -1.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5515   -1.9974    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  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 17  1  1  0  0  0  0 
 16 18  1  0  0  0  0 
  6 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    2.0563   -1.2036 
S  SKP  8 
ID	FLIC3LNS0004 
KNApSAcK_ID	C00010032 
NAME	(3R)-3',8-Dihydroxyvestitol;(3R)-7,8,2',3'-Tetrahydroxy-4'-methoxyisoflavan 
CAS_RN	122587-87-5 
FORMULA	C16H16O6 
EXACTMASS	304.094688244 
AVERAGEMASS	304.29463999999996 
SMILES	COc(c3)c(O)c(O)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1 
M  END