Mol:FL64DBNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -2.4197    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8633   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3070   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3070    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8633    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -0.8123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944    0.1513    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.7507    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4956    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4956    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0624    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7769    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7769    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2769    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2998   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5853   -1.3853    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 
  9 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 
  7 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  3 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24   -2.2998   -0.9728 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -2.7769      0.77 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20    2.0624    1.4543 
S  SKP  8 
ID	FL64DBNS0001 
KNApSAcK_ID	C00008976 
NAME	4-Hydroxy-5,7,4'-trimethoxyflavan 
CAS_RN	5188-72-7 
FORMULA	C18H20O5 
EXACTMASS	316.13107375 
AVERAGEMASS	316.3484 
SMILES	c(C(C3)Oc(c(C(O)3)2)cc(OC)cc2OC)(c1)ccc(OC)c1 
M  END