Mol:FL3FECGS0022

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 56 61  0  0  0  0  0  0  0  0999 V2000 
    1.2129   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2129   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6639   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1150   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1150   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6639   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5661   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0171   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0171   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5661   -1.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5661   -3.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4680   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9277   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3875   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3875   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9277   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4680   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9277   -0.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.9777   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6639   -3.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7627   -1.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7627   -2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1000    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3857   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0455   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0455   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4402   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1000   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1214    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3857    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4218   -1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2173   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7017   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9592   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2427   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7633   -1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4129   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9311   -1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5055   -2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5337   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9306   -0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5671   -0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2154    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7777   -0.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2154    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8439    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8439    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2770    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2770    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8439    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4109    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4109    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8439    3.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.9777    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5108    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2253   -0.1914    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 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 16 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
  3 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
  2 22  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 26 21  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  1  0  0  0 
 35 34  1  1  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33 39  1  0  0  0  0 
 34 40  1  0  0  0  0 
 35 31  1  0  0  0  0 
 37 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 46 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 52 47  1  0  0  0  0 
 50 53  1  0  0  0  0 
 51 54  1  0  0  0  0 
 28 55  1  0  0  0  0 
 55 56  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  55  56 
M  SBL   1  1  60 
M  SMT   1 CH2OH 
M  SBV   1 60   -5.3805    4.5378 
S  SKP  8 
ID	FL3FECGS0022 
KNApSAcK_ID	C00004397 
NAME	6-Hydroxyluteoin-7-(6'''-caffeylsophoroside) 
CAS_RN	113720-07-3 
FORMULA	C36H36O20 
EXACTMASS	788.179993592 
AVERAGEMASS	788.65904 
SMILES	C(C(O)4)(C(OC(C(O)6)OC(C(O)C(O)6)COC(=O)C=Cc(c5)cc(O)c(c5)O)C(OC(CO)4)Oc(c3)c(O)c(O)c(c31)C(C=C(c(c2)ccc(c2O)O)O1)=O)O 
M  END