Mol:FL63ACGS0010

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -1.1947    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1947   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6767   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1587   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1587    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6767    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3593   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8773   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8773    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3593    0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3953    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9176    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4399    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4399    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9176    1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3953    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1872    1.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6734   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3022   -1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7677   -1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2520   -1.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6267   -1.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0943   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1872   -1.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8808   -1.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4614   -2.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6767   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7127    0.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3953   -0.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9176    2.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1984   -1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9952   -0.9297    0.0000 O   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 
  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 
 17 14  1  0  0  0  0 
 18 19  1  1  0  0  0 
 19 20  1  1  0  0  0 
 21 20  1  1  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 18  1  0  0  0  0 
 18 24  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
  3 27  1  0  0  0  0 
 27 21  1  0  0  0  0 
  1 28  1  0  0  0  0 
  8 29  1  1  0  0  0 
 15 30  1  0  0  0  0 
 23 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   -7.2552    7.1757 
S  SKP  8 
ID	FL63ACGS0010 
KNApSAcK_ID	C00008846 
NAME	Catechin 5-O-beta-D-glucopyranoside 
CAS_RN	88126-53-8 
FORMULA	C21H24O11 
EXACTMASS	452.13186161 
AVERAGEMASS	452.40866 
SMILES	C(C1Oc(c4)c(c(cc(O)4)2)CC(C(c(c3)cc(c(O)c3)O)O2)O)(O)C(O)C(O)C(O1)CO 
M  END