Mol:FL3FAGGS0003

From Metabolomics.JP
Jump to: navigation, search

FL3FAGGS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -3.3973   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3973   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9462   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4951   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4951   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9462    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0441   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5930   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5930   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0441    0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0441   -1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1421    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6824   -0.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2227    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2227    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6824    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1421    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9462   -1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8501    0.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6824    1.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2370    0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2370   -0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5157    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1280   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8735   -0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6235   -0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0112    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2657    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7957    0.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5726    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5706   -0.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1356   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8501   -0.7420    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 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  1  0  0  0 
 25 26  1  1  0  0  0 
 27 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 22  1  0  0  0  0 
 26 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 CH2OH 
M  SBV   1 35   -8.5074    3.5388 
S  SKP  8 
ID	FL3FAGGS0003 
KNApSAcK_ID	C00004453 
NAME	Tricetin 3'-glucoside 
CAS_RN	22149-72-0 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	c(c(O)4)c(O)c(c(c4)1)C(=O)C=C(c(c2)cc(OC(O3)C(O)C(O)C(O)C3CO)c(O)c(O)2)O1 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox