Mol:FL4DCANS0002

From Metabolomics.JP
Jump to: navigation, search

FL4DCANS0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -1.9461   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4252   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9043   -0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9043    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4252    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9461    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3834   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1375   -0.1543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.1375    0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.3834    0.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3834   -0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4252   -1.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5805   -0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7172    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2459    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7746    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7746    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2459    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7172    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8573   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8573   -1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5586   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3033    1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3033    1.0659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8032    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  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  2  0  0  0  0 
  6  1  1  0  0  0  0 
  3  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
  2 12  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  6  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 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 17 23  1  0  0  0  0 
  6 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26   -2.3033    1.0659 
S  SKP  8 
ID	FL4DCANS0002 
KNApSAcK_ID	C00008739 
NAME	(2R,3R)-Aromadendrin 7-methyl ether 3-acetate 
CAS_RN	80158-89-0 
FORMULA	C18H16O7 
EXACTMASS	344.089602866 
AVERAGEMASS	344.31543999999997 
SMILES	c(c21)(O)cc(OC)cc(O[C@H](c(c3)ccc(O)c3)[C@H](C2=O)OC(C)=O)1 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox