Mol:FL3FAAGS0050

From Metabolomics.JP
Jump to: navigation, search

FL3FAAGS0050.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 45 49  0  0  0  0  0  0  0  0999 V2000 
    0.2809    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2809    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7772   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2734    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2734    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7772    0.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7696   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2658    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2658    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7696    0.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9584   -0.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7619    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2676    0.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7733    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7733    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2676    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7619    1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2151    0.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2789    1.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6997   -0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4176    0.6282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.9860    0.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.3645    0.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.7648    0.3067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2006    0.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8354    0.5146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.8999    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6542    0.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0084   -0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2855   -1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6247   -0.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.1931   -1.4779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5717   -1.2362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.9720   -1.2297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.4078   -0.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0426   -1.0218    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.7164   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2156   -1.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3994   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2072   -0.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7737   -0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2789   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9430    0.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0738    1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4058    1.9888    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 
  1 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 20  3  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 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 31 32  1  1  0  0  0 
 32 33  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 32 37  1  0  0  0  0 
 33 38  1  0  0  0  0 
 30 31  1  0  0  0  0 
 34 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 41 43  2  0  0  0  0 
 26 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  44  45 
M  SBL   1  1  48 
M  SMT   1  CH2OH 
M  SVB   1 48   -2.0738    1.2447 
S  SKP  8 
ID	FL3FAAGS0050 
KNApSAcK_ID	C00004190 
NAME	Apigenin 7-(6'''-acetylallosyl-(1->2)glucoside) 
CAS_RN	135626-72-1 
FORMULA	C29H32O16 
EXACTMASS	636.1690349759999 
AVERAGEMASS	636.5547799999999 
SMILES	c(c1)(O[C@H](O5)[C@H]([C@H]([C@H](C5CO)O)O)O[C@H](O4)[C@H]([C@H]([C@@H](O)C4COC(C)=O)O)O)cc(O)c(C(=O)2)c1OC(c(c3)ccc(O)c3)=C2 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox