Mol:FL3FEAGS0017

<pre>

Copyright: ARM project http://www.metabolome.jp/
 45 49  0  0  0  0  0  0  0  0999 V2000
   -0.5763    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    0.2052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4728   -0.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8513   -0.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2516   -0.1163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6874    0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    0.0916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.4593    0.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1115   -1.3312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6799   -1.9009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0584   -1.6592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4588   -1.6527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8945   -1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -1.4448    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.2032   -1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -2.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    2.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390    1.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337    2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3613   -0.8329    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
  9 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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 18  3  1  0  0  0  0
  2 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
 30 31  1  1  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 29 30  1  0  0  0  0
 33 28  1  0  0  0  0
 23 19  1  0  0  0  0
 15 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  44  45
M  SBL   4  1  48
M  SMT   4  CH2OH
M  SVB   4 48   -2.5644   -1.0464
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  40  41
M  SBL   3  1  44
M  SMT   3  CH2OH
M  SVB   3 44   -2.5606    0.8217
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  46
M  SMT   2  OCH3
M  SVB   2 46   -0.9336    1.8191
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  38  39
M  SBL   1  1  42
M  SMT   1  OCH3
M  SVB   1 42    3.0578    2.2569
S  SKP  8
ID	FL3FEAGS0017
KNApSAcK_ID	C00004233
NAME	Scutellarein 7,4'-dimethyl ether 6-sophoroside
CAS_RN	57498-68-7
FORMULA	C29H34O16
EXACTMASS	638.18468504
AVERAGEMASS	638.57066
SMILES	O([C@@H]([C@H]4O[C@@H]([C@@H](O)5)OC([C@@H]([C@H](O)5)O)CO)OC(CO)[C@@H]([C@@H]4O)O)c(c(O)3)c(OC)cc(c13)OC(c(c2)ccc(OC)c2)=CC1=O
M  END

</pre>