Mol:FLIA1LNI0003

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Copyright: ARM project http://www.metabolome.jp/
 28 30  0  0  0  0  0  0  0  0999 V2000
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   -2.3617   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2491    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1365    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144   -0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    0.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074    1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -0.9243    0.0000 C   0  0  0  0  0  0  0  0  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
  8 11  1  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 16  1  0  0  0  0
 16 11  2  0  0  0  0
  1  2  1  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  27  28
M  SBL   1  1  29
M  SMT   1 OCH3
M  SBV   1 29   -4.4859    4.1847
S  SKP  8
ID	FLIA1LNI0003
KNApSAcK_ID	C00009870
NAME	Kwakhurin hydrate;7,4',6'-Trihydroxy-3'-methoxy-2'-(3-hydroxy-3-methylbutyl)isoflavone
CAS_RN	111922-30-6
FORMULA	C21H22O7
EXACTMASS	386.136553058
AVERAGEMASS	386.39518
SMILES	C(C)(C)(O)CCc(c1C(C2=O)=COc(c3)c(ccc(O)3)2)c(c(O)cc1O)OC
M  END

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