Mol:FL1CHYGS0003

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Copyright: ARM project http://www.metabolome.jp/
 33 35  0  0  0  0  0  0  0  0999 V2000
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   -1.6377    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5297    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1914    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9083   -0.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5642   -1.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0687   -0.9904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5905   -0.9852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9380   -0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441   -0.8194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.3507   -0.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -1.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -0.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5908    0.0822    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
  5 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 17  1  0  0  0  0
  9 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  34
M  SMT   1  CH2OH
M  SVB   1 34   -2.6231   -0.1698
S  SKP  8
ID	FL1CHYGS0003
KNApSAcK_ID	C00007919
NAME	3,4,2',4',6',beta-Hexahydroxychalcone 2'-glucoside
CAS_RN	97943-73-4
FORMULA	C21H22O12
EXACTMASS	466.111126168
AVERAGEMASS	466.39218
SMILES	[C@@H]([C@@H]1Oc(c3)c(c(cc(O)3)O)C(C=C(O)c(c2)ccc(O)c2O)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO
M  END

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