Mol:FL6DACGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -2.4406    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4406   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8843   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3280   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3280    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8843    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7717   -0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2154   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2154    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7717    0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3407    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9077    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4747    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4747    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9077    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3407    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7717   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9954    0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0415    1.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8843   -1.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3709   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8499   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4336   -1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8494   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6332   -1.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7923   -1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8123   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2049   -1.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9954   -1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2485   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9077    2.3146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5810   -1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8665   -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   -3.6230    4.4504 
S  SKP  8 
ID	FL6DACGS0002 
KNApSAcK_ID	C00009017 
NAME	Catechin-4-ol 3-O-beta-D-glycopyranoside 
CAS_RN	60924-72-3 
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