Mol:FLIE3ANI0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 30  0  0  0  0  0  0  0  0999 V2000 
   -2.8957    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8957   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3394   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7831   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7831    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3394    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2268   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6705   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.4804   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0752   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0752   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4804   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2251   -1.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4520    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6705    0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1143    0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6694   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6694   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2636   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8578   -0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8578    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4520   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0613    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6247    2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  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  2  0  0  0  0 
  9  5  1  0  0  0  0 
  8 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  1  0  0  0  0 
 17  1  1  0  0  0  0 
 11 16  1  0  0  0  0 
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 23 25  1  0  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  29 
M  SMT   1  OCH3 
M  SVB   1 29   -2.0613    1.4439 
S  SKP  8 
ID	FLIE3ANI0001 
KNApSAcK_ID	C00010059 
NAME	Puerarostan;3,9-Dihydroxy-4-methoxy-8-prenylcoumestan 
CAS_RN	116107-16-5 
FORMULA	C21H18O6 
EXACTMASS	366.110338308 
AVERAGEMASS	366.36402 
SMILES	COc(c4O)c(c1cc4)OC(c(c23)c1oc2cc(O)c(c3)CC=C(C)C)=O 
M  END