Mol:FL3F29NS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.9930   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3725   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9182   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0845   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7050    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1592   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6303    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7965    1.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4170    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8713    0.7737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1465    0.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5832    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1203    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2897    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9221    3.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3851    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2156    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4470   -1.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8682    3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2848    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6458   -1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0624   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5826    3.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8754    4.3575    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  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 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 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  1 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25    2.0624   -0.0926 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -2.7769   -0.7583 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    1.5693    1.6718 
S  SKP  8 
ID	FL3F29NS0001 
KNApSAcK_ID	C00004071 
NAME	Grantionin;2-(3,5-Dimethoxyphenyl)-7-hydroxy-6-methoxy-4H-1-benzopyran-4-one 
CAS_RN	135729-31-6 
FORMULA	C18H16O6 
EXACTMASS	328.094688244 
AVERAGEMASS	328.31604 
SMILES	C(c12)(=O)C=C(c(c3)cc(OC)cc(OC)3)Oc1cc(O)c(OC)c2 
M  END