Mol:FL3FABCS0002

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.3634   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    1.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    0.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.0412    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  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  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  9 23  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1 CH2OH
M  SBV   1 32   -7.3279    5.6057
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1  34
M  SMT   2 OCH3
M  SBV   2 34   -7.1772    5.6928
S  SKP  8
ID	FL3FABCS0002
KNApSAcK_ID	C00006130
NAME	Cytisoside;Trematin;8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CAS_RN	2326-34-3
FORMULA	C22H22O10
EXACTMASS	446.121296924
AVERAGEMASS	446.40408
SMILES	c(c1)c(ccc(C(=C2)Oc(c(C(O4)C(O)C(C(C4CO)O)O)3)c(c(O)cc(O)3)C2=O)1)OC
M  END

</pre>