Mol:FL3FAGCS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -0.7052   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7052   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1489   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4074   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4074   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1489    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9637   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5200   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5200   -0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9637    0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9637   -1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1489   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1998    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7861   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3723    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3723    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7861    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1998    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9581    1.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2586   -1.1122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.7430   -1.6897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2273   -1.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5261   -1.4628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0211   -1.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5780   -1.2772    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.9581   -1.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3853   -1.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6732   -1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2613    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7861    1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9581   -0.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7790   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7341   -0.0938    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  2  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  0  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 
  1 29  1  0  0  0  0 
 17 30  1  0  0  0  0 
 15 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  SVB   1 35    -2.779   -0.3901 
S  SKP  8 
ID	FL3FAGCS0001 
KNApSAcK_ID	C00006107 
NAME	Isoaffinetin;6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one 
CAS_RN	60476-24-6 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	C(=O)(C=3)c(c2OC(c(c4)cc(O)c(O)c(O)4)3)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O 
M  END