Mol:FL3FAADS0018

<pre>

Copyright: ARM project http://www.metabolome.jp/
 53 58  0  0  0  0  0  0  0  0999 V2000
   -0.1799   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -0.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    2.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   -2.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114    0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4835    1.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8873   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -0.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139   -1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -1.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -1.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -0.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    1.0012    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  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
 26 29  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  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 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 12  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  50  51
M  SBL   1  1  55
M  SMT   1 ^CH2OH
M  SBV   1 55   -5.6273    6.3820
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  52  53
M  SBL   2  1  57
M  SMT   2 CH2OH
M  SBV   2 57   -4.6536    5.9300
S  SKP  8
ID	FL3FAADS0018
KNApSAcK_ID	C00006325
NAME	Vitexin 7-O-glucoside 2''-p-coumarate
CAS_RN	93446-17-4
FORMULA	C36H36O17
EXACTMASS	740.1952497259999
AVERAGEMASS	740.66084
SMILES	C(C1=O)=C(c(c6)ccc(O)c6)Oc(c(C(C(OC(C=Cc(c5)ccc(c5)O)=O)4)OC(C(O)C(O)4)CO)2)c(c(cc2OC(C(O)3)OC(CO)C(O)C(O)3)O)1
M  END

</pre>