Mol:FL3FACCS0029

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 47  0  0  0  0  0  0  0  0999 V2000
   -0.4854    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835    1.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1835   -0.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0058    2.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    1.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013    0.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -1.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1779   -1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081   -2.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4407   -2.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    0.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    0.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389   -1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.0774    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
  2 23  1  0  0  0  0
  1 28  1  0  0  0  0
 22 29  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
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 29  1  0  0  0  0
 15 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
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  SBV   1 44   -5.5313    7.8872
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  SBV   2 46   -5.5076    7.8872
S  SKP  8
ID	FL3FACCS0029
KNApSAcK_ID	C00006210
NAME	Isoorientin 2''-O-glucopyranoside;Meloside L
CAS_RN	55196-48-0
FORMULA	C27H30O16
EXACTMASS	610.153384912
AVERAGEMASS	610.5175
SMILES	C(C(C1O)OC(OC(C2O)C(c(c3O)c(cc(O4)c(C(C=C(c(c5)ccc(c5O)O)4)=O)3)O)OC(C2O)CO)C(O)C(O)1)O
M  END

</pre>