Mol:FL1CACGS0001

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Copyright: ARM project http://www.metabolome.jp/
 32 34  0  0  0  0  0  0  0  0999 V2000
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   -0.4103    0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6959    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7974    1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4124    0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1804   -1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2188   -1.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1434    1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.2168    0.0000 O   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
  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 11  2  0  0  0  0
 11 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 10  1  0  0  0  0
  7 16  2  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 17  1  0  0  0  0
  5 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  33
M  SMT   1 ^CH2OH
M  SBV   1 33   -5.8719    4.3433
S  SKP  8
ID	FL1CACGS0001
KNApSAcK_ID	C00007914
NAME	3,4,2',4',6'-Pentahydroxychalcone 2'-glucoside
CAS_RN	20126-63-0
FORMULA	C21H22O11
EXACTMASS	450.116211546
AVERAGEMASS	450.39278
SMILES	C(C1Oc(c2)c(C(=O)C=Cc(c3)cc(c(O)c3)O)c(cc(O)2)O)(O)C(O)C(O)C(O1)CO
M  END

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