Mol:FLIAABNP0002

From Metabolomics.JP
Jump to: navigation, search

FLIAABNP0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -1.8875    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8875   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3312   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7749   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7749    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3312    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2186   -0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3377   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3377    0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2186    0.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8938   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8938   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4886   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0834   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0834   -0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4886   -0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2186   -1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3312   -1.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4438    0.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3312    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8875    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4438    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0348    1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7928    1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9494   -1.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8155   -2.2998    0.0000 C   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 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 19  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28    2.3203    -1.506 
S  SKP  8 
ID	FLIAABNP0002 
KNApSAcK_ID	C00009496 
NAME	4'-O-Methylderrone 
CAS_RN	104703-99-3 
FORMULA	C21H18O5 
EXACTMASS	350.115423686 
AVERAGEMASS	350.36462 
SMILES	c(c14)(OC=C(C4=O)c(c3)ccc(OC)c3)c(C=2)c(OC(C2)(C)C)cc1O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox