Mol:FL3FCACS0003

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 35  0  0  0  0  0  0  0  0999 V2000
   -0.7791    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461    0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    1.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325   -0.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8169   -1.3514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3013   -1.0420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6000   -1.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0950   -0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -0.9389    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8842   -1.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1364    0.7317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092    0.2529    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
  3 12  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  9 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
  2 23  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1  34
M  SMT   2  CH2OH
M  SVB   2 34   -2.8542   -0.0439
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1  OCH3
M  SVB   1 32   -1.1364    0.7317
S  SKP  8
ID	FL3FCACS0003
KNApSAcK_ID	C00006125
NAME	Swertisin;6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone;7-O-Methylapigenin 6-C-beta-D-glucopyranoside;Flavocommelitin;6-beta-D-Glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
CAS_RN	6991-10-2
FORMULA	C22H22O10
EXACTMASS	446.121296924
AVERAGEMASS	446.40408
SMILES	O(C4CO)[C@H]([C@@H](O)[C@H]([C@H]4O)O)c(c(O)3)c(cc(c13)OC(c(c2)ccc(c2)O)=CC(=O)1)OC
M  END

</pre>