Mol:FLIAACCS0005

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.0296   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -1.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   -2.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -0.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8541    1.6747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5971    1.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5903    0.3766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1269    0.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    1.4177    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1909    2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326    0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -1.7002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6115   -2.1901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0770   -1.9823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5612   -1.9767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9360   -1.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -1.8487    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.5925   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -2.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -2.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -1.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    1.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106   -0.5218    0.0000 O   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  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
  7 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  6 16  1  0  0  0  0
  3 22  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26  2  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
  8 37  1  0  0  0  0
 34 39  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  46
M  SMT   2  CH2OH
M  SVB   2 46    -2.751   -1.4639
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  44
M  SMT   1  CH2OH
M  SVB   1 44    0.3649    1.4177
S  SKP  8
ID	FLIAACCS0005
KNApSAcK_ID	C00006245
NAME	Orobol 6,8-di-C-glucoside
CAS_RN	118949-94-3
FORMULA	C27H30O16
EXACTMASS	610.153384912
AVERAGEMASS	610.5175
SMILES	C(O)C([C@H](O)1)O[C@@H](c(c(O)3)c(c(c(O5)c(C(C(=C5)c(c4)ccc(O)c(O)4)=O)3)[C@H](O2)[C@H]([C@@H](O)[C@H](C2CO)O)O)O)[C@@H](O)[C@H]1O
M  END

</pre>