Mol:FL5FAAGS0056

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 53 58  0  0  0  0  0  0  0  0999 V2000 
   -3.6204    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6204    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0641    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5078    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5078    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0641    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9515    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3952    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3952    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9515    1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9515    0.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6948    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1278    1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4392    2.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4392    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1278    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6948    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0641   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2329    3.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1154    1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8319    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0473   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5809   -0.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3815   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5809    0.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0473    0.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1519    0.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9223    0.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1140   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5809   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0018   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1513   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1683   -2.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8826   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5770   -2.5914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4931   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7855   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4282   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7094   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2718   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5530   -2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2718   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7094   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1154   -2.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7288   -1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0105   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5545   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8141   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3332   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5927   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3332   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8141   -2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1111   -2.1904    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 
  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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 20  1  1  0  0  0  0 
 21  8  1  0  0  0  0 
  4  3  1  0  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 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 26 21  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 30 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 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 40  1  0  0  0  0 
 40 41  2  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  2  0  0  0  0 
 43 38  1  0  0  0  0 
 41 44  1  0  0  0  0 
 32 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 52 47  1  0  0  0  0 
 50 53  1  0  0  0  0 
S  SKP  8 
ID	FL5FAAGS0056 
KNApSAcK_ID	C00005869 
NAME	Kaempferol 3-(3'',4''-di-p-coumarylrhamnoside) 
CAS_RN	166321-99-9 
FORMULA	C39H32O14 
EXACTMASS	724.179205732 
AVERAGEMASS	724.6629800000001 
SMILES	Oc(c6)ccc(c6)C(O4)=C(C(c(c5O)c(cc(c5)O)4)=O)OC(O2)C(O)C(OC(=O)C=Cc(c3)ccc(c3)O)C(C(C)2)OC(C=Cc(c1)ccc(c1)O)=O 
M  END