Mol:FL3FALGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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    0.0456   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.9477    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4967    0.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.8499   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.3988   -1.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3008    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.9889    0.4241    0.0000 O   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 
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 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
 21  1  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
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 17 31  1  0  0  0  0 
 27 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 ^CH2OH 
M  SBV   1 35   -6.8622    6.1373 
S  SKP  8 
ID	FL3FALGS0001 
KNApSAcK_ID	C00004471 
NAME	Isoetin 7-glucoside 
CAS_RN	67776-47-0 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	c(c(O)1)c(c(C(=C4)Oc(c3C(=O)4)cc(cc(O)3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O 
M  END