Mol:FL4DF8NS0001

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FL4DF8NS0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.6577   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1368   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6159   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6159    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1368    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6577    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4258   -0.5014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.4258    0.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.0950    0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9462    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0950   -1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4806    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0149    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0149    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4806    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9462    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8572   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2034   -1.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5025    1.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4784    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5216    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0149    0.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5149    1.5848    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  6  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 
  8 18  1  1  0  0  0 
  2 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
  5 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  6 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   -2.0149    0.7188 
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   -0.4784    0.6369 
S  SKP  8 
ID	FL4DF8NS0001 
KNApSAcK_ID	C00008567 
NAME	3,5,2'-Trihydroxy-7,8-dimethoxyflavanone 
CAS_RN	110065-75-3 
FORMULA	C17H16O7 
EXACTMASS	332.089602866 
AVERAGEMASS	332.30474 
SMILES	COc(c3)c(OC)c(O1)c(c(O)3)C(=O)[C@H](O)[C@H]1c(c2)c(O)ccc2 
M  END
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