Mol:FL1B1CNF0002

From Metabolomics.JP
Jump to: navigation, search

FL1B1CNF0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 29  0  0  0  0  0  0  0  0999 V2000 
   -0.6090   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0682   -1.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6317   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7358   -2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2765   -2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7131   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1005   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2456   -0.7802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.8437   -0.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3058   -1.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3782   -0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7644   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0556   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6380   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9292   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6380    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0556    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1610   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5923   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3295   -2.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0277   -1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5597   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4989   -0.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2666   -0.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9094    0.5963    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 
  1  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  2  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
 11 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 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20  4  1  0  0  0  0 
 14 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 15  1  0  0  0  0 
  8 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  28 
M  SMT   1  OCH3 
M  SVB   1 28    0.6438    0.1186 
S  SKP  8 
ID	FL1B1CNF0002 
KNApSAcK_ID	C00008075 
NAME	Castillene D 
CAS_RN	126585-63-5 
FORMULA	C19H14O6 
EXACTMASS	338.07903818 
AVERAGEMASS	338.31086000000005 
SMILES	c(c51)(OCO5)ccc(CC(O4)(C(c(c43)ccc(c32)occ2)=O)OC)c1 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox