Mol:FL4DEANS0003

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FL4DEANS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.7458   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2249   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7040   -0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7040    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.3377   -0.5014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.3377    0.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.1832    0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8581    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1832   -1.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3925    0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9268    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9268    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3925    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8581    1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7691   -0.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4603    1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2915   -1.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1030    0.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6030    1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4603   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4290   -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  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 
 15 19  1  0  0  0  0 
  2 20  1  0  0  0  0 
  6 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   -2.4603   -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    0.7188 
S  SKP  8 
ID	FL4DEANS0003 
KNApSAcK_ID	C00008565 
NAME	3,5,4'-Trihydroxy-6,7-dimethoxyflavanone 
CAS_RN	75457-73-1 
FORMULA	C17H16O7 
EXACTMASS	332.089602866 
AVERAGEMASS	332.30474 
SMILES	COc(c1)c(OC)c(O)c(C(=O)2)c1O[C@H](c(c3)ccc(O)c3)[C@@H](O)2 
M  END
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