Mol:FL4DACCS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -0.9848   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9848   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4285   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1278   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1278   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4285    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6841   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2404   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2404   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6841    0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6841   -1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4285   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9203    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5065   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0927    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0927    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5065    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9203    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6786    1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1647   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7936   -1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2591   -1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7433   -1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1181   -0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5857   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6786   -1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3722   -1.6127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9528   -1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5065    1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9105   -1.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5409    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9841   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1873   -0.6723    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 
  7 11  2  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 
  2 23  1  0  0  0  0 
 17 29  1  0  0  0  0 
  8 30  1  1  0  0  0 
  1 31  1  0  0  0  0 
 25 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   -6.4322    7.1589 
S  SKP  8 
ID	FL4DACCS0001 
KNApSAcK_ID	C00006095 
NAME	6-C-Glucopyranosyldihydroquercetin 
CAS_RN	112494-39-0 
FORMULA	C21H22O12 
EXACTMASS	466.111126168 
AVERAGEMASS	466.39218 
SMILES	O(C(c(c4)cc(c(O)c4)O)3)c(c(C(C(O)3)=O)2)cc(c(c2O)C(C(O)1)OC(CO)C(O)C1O)O 
M  END