Mol:FLIBALNI0009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 30  0  0  0  0  0  0  0  0999 V2000 
   -2.1039    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1039    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5476    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9913    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9913    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5476    1.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350    0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1213    0.5597    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.1213    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350    1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6774   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8670   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8670    0.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350   -0.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4612   -0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2722   -1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5476   -0.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6780   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8664   -1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8652   -1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4441   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4612    1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9612    2.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5693    1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2837    0.7535    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  1  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 
 14 18  1  0  0  0  0 
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 25 26  1  0  0  0  0 
 16 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  27  28 
M  SBL   2  1  29 
M  SMT   2  OCH3 
M  SVB   2 29    1.5693     1.166 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27   -2.4612    1.8208 
S  SKP  8 
ID	FLIBALNI0009 
KNApSAcK_ID	C00009962 
NAME	Echinoisosophoranone;5,4'-Dihydroxy-7,2'-dimethoxy-5'-(1''',1'''-dimethylallyl)isoflavanone 
CAS_RN	125300-48-3 
FORMULA	C22H24O6 
EXACTMASS	384.1572885 
AVERAGEMASS	384.42236 
SMILES	O(c(c(C(C2=O)COc(c3)c2c(cc3OC)O)1)cc(O)c(c1)C(C=C)(C)C)C 
M  END