Mol:FL4DEANS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.1030   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5822   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0613   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0613    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5822    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1030    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5404   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0195   -0.5014    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0195    0.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.5404    0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5009    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5404   -1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0352    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5696    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5696    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0352    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5009    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6234    0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4119   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6488   -1.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1030    1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8175    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8175   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7862   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  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  4  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 11 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 11  1  0  0  0  0 
  6 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.8175   -0.3182 
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     2.103    1.3255 
S  SKP  8 
ID	FL4DEANS0004 
KNApSAcK_ID	C00008566 
NAME	3,5,7-Trihydroxy-6,4'-dimethoxyflavanone 
CAS_RN	143114-81-2 
FORMULA	C17H16O7 
EXACTMASS	332.089602866 
AVERAGEMASS	332.30474 
SMILES	COc(c3)ccc(c3)C(O1)C(O)C(=O)c(c(O)2)c(cc(O)c(OC)2)1 
M  END