Mol:FL3FAACS0086

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 37 40  0  0  0  0  0  0  0  0999 V2000 
    1.3698   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6554   -0.2823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0591   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0591   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6554   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3698   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7736   -0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4880   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4880   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7736   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6554   -2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1712   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8857   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6002   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6002    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8857    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1712    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2836    0.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7736   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1785   -0.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2870    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7756    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2632    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1520    0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6633    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1757    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7024    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9237    2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7756    2.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7024    2.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8567   -0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8448    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1255    1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5523    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5404    1.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2717    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2836   -0.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  4  1  0  0  0  0 
  5 11  2  0  0  0  0 
  1 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 
 15 18  1  0  0  0  0 
 10 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 30  1  0  0  0  0 
 21 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
  7 24  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 33 23  1  0  0  0  0 
S  SKP  8 
ID	FL3FAACS0086 
KNApSAcK_ID	C00014087 
NAME	Vitexin 2''-O-(2'''-methylbutyryl) 
CAS_RN	681152-43-2 
FORMULA	C26H28O11 
EXACTMASS	516.163161738 
AVERAGEMASS	516.49392 
SMILES	c(c4)(ccc(O)c4)C(=C3)Oc(c1C3=O)c(C(O2)C(C(C(C2CO)O)O)OC(C(C)CC)=O)c(O)cc1O 
M  END