Mol:FL3FF8NS0002

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FL3FF8NS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 24  0  0  0  0  0  0  0  0999 V2000 
   -1.6796    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6796   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5670   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5670    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2357    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2357    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2357    0.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687   -0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8452    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4086    1.9451    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 
  3 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
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   -0.8452    1.0455 
S  SKP  8 
ID	FL3FF8NS0002 
KNApSAcK_ID	C00003843 
NAME	Scutevulin 
CAS_RN	80713-32-2 
FORMULA	C16H12O6 
EXACTMASS	300.063388116 
AVERAGEMASS	300.26288 
SMILES	COc(c(O)3)c(O1)c(c(O)c3)C(=O)C=C1c(c2)c(O)ccc2 
M  END
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