Mol:FL6DACGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -2.2594    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2594   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7031   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1468   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1468    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7031    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5905   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0342   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0342    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5905    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5219    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0888    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6558    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6558    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0888    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5219    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5905   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8143    0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2226    1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7031   -1.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5521   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0311   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6147   -1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0306   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8143   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9735   -1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9934   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3860   -1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8143   -0.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4297   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0888    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7621   -1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0476   -2.3146    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 
  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 
  7 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 14 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
  8 30  1  1  0  0  0 
 22 30  1  0  0  0  0 
 15 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 CH2OH 
M  SBV   1 35   -3.4419    4.4504 
S  SKP  8 
ID	FL6DACGS0001 
KNApSAcK_ID	C00009016 
NAME	Catechin-4-ol 3-O-beta-D-galactopyranoside 
CAS_RN	102130-02-9 
FORMULA	C21H24O12 
EXACTMASS	468.126776232 
AVERAGEMASS	468.40806 
SMILES	O(C(C(O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)cc(c(O)c2)O)C(C(O)1)OC(CO)C(O)C1O 
M  END