Mol:FLIA1LNI0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -2.3617    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -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 
   -1.2491   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -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 
   -0.1365   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -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