Mol:FLIC3LNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
    3.1952   -3.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2512   -2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7250   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1428   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0868   -3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6130   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6166   -2.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0344   -2.4947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.9785   -3.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5047   -3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5084   -2.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5683   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0057   -1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6168   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6766   -2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1140   -2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7212   -3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0655   -0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4359   -0.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2551   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2861   -4.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7729   -5.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2740   -1.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -1.1005    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  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
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  1  2  1  0  0  0  0 
  1 17  1  0  0  0  0 
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  6 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25   -0.1163    -0.688 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -1.3488     1.787 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    2.0247   -0.9637 
S  SKP  8 
ID	FLIC3LNS0002 
KNApSAcK_ID	C00009722 
NAME	Duartin;7,3'-Dihydroxy-8,2',4'-trimethoxyisoflavan 
CAS_RN	52305-04-1 
FORMULA	C18H20O6 
EXACTMASS	332.125988372 
AVERAGEMASS	332.3478 
SMILES	c(c1OC)(O)c(OC)ccc1C(C3)Cc(c2O3)ccc(c2OC)O 
M  END