Mol:FL64CANI0001

From Metabolomics.JP
Jump to: navigation, search

FL64CANI0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
   -1.9636   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9636   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4073   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8510   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8510   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4073    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2947   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.2616   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2616   -0.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.2947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8177    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3847   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9517    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9517    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3847    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8177    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4073   -1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2947   -1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4073    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9636    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9636    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5185    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4087    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5185    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3208    0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8207    1.1641    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  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 
  3 17  1  0  0  0  0 
  7 18  1  1  0  0  0 
  6 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
  1 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  27 
M  SMT   1  OCH3 
M  SVB   1 27   -2.3208     0.298 
S  SKP  8 
ID	FL64CANI0001 
KNApSAcK_ID	C00008989 
NAME	4,5,4'-Trihydroxy-7-methoxy-8-prenylflavan 
CAS_RN	76265-11-7 
FORMULA	C21H24O5 
EXACTMASS	356.162373878 
AVERAGEMASS	356.41226 
SMILES	COc(c3)c(CC=C(C)C)c(c(c(O)3)2)O[C@@H](C[C@@H](O)2)c(c1)ccc(O)c1 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox