Mol:FL63ACCS0004

From Metabolomics.JP
Jump to: navigation, search

FL63ACCS0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -2.0227   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0227   -1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4664   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9101   -1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9101   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4664   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3538   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2025   -1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2025   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3538   -0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5788   -0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4664   -2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8205   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4067   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9929   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9929    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4067    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8205    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5788    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1179    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7234    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4665    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4597    0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9963    0.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3014    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2845    2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7583    2.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1020    0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4067    1.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6046   -1.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7957    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0812    0.9831    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  1 11  1  0  0  0  0 
  3 12  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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  9 13  1  6  0  0  0 
 16 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
  6 23  1  0  0  0  0 
 17 29  1  0  0  0  0 
  8 30  1  1  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1 CH2OH 
M  SBV   1 34   -7.1641    5.7675 
S  SKP  8 
ID	FL63ACCS0004 
KNApSAcK_ID	C00006359 
NAME	8-C-Glucopyranosylcatechin 
CAS_RN	105371-26-4 
FORMULA	C21H24O11 
EXACTMASS	452.13186161 
AVERAGEMASS	452.40866 
SMILES	C(C(O)1)(c(c2O)c(O3)c(CC(O)C(c(c4)cc(c(O)c4)O)3)c(O)c2)OC(CO)C(O)C1O 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox