Mol:FLIE3ANI0001

<pre>

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
   -1.2268    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  8 18  1  0  0  0  0
 18  9  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 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

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