Mol:FL7AADGA0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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    3.1121    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.6730    1.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1144    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5148   -1.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6515   -2.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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  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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
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  9 11  1  0  0  0  0 
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 16 11  1  0  0  0  0 
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  1 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
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 23 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  CH2OH 
M  SVB   2 35    3.5148   -1.8419 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  OCH3 
M  SVB   1 33     0.673    1.8419 
S  SKP  8 
ID	FL7AADGA0001 
KNApSAcK_ID	C00006680 
NAME	Peonidin 3-galactoside 
CAS_RN	28148-89-2 
FORMULA	C22H23O11 
EXACTMASS	463.124036578 
AVERAGEMASS	463.41142 
SMILES	O(c(c1)c(O)ccc1c([o+1]2)c(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)cc(c(O)3)c2cc(O)c3)C 
M  END