Mol:FL3FECGS0021

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 55 60  0  0  0  0  0  0  0  0999 V2000 
    0.9295   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9295   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3805   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8316   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8316   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3805   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2826   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7337   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7337   -1.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2826   -1.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2826   -3.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1846   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6443   -1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1041   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1041   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6443   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1846   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6443   -0.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6943   -0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3805   -3.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4793   -1.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4793   -2.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1834    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6691   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3289   -0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3289   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1568   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1834   -0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4048    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6691    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7052   -1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5007   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9851   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2426   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5261   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0468   -1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6963   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2145   -1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7889   -2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8172   -2.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2140   -0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8505   -0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4988    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0611   -0.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4988    0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1273    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1273    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5604    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5604    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1273    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6943    2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6943    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1273    3.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2274    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9419   -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 
 28 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  54  55 
M  SBL   1  1  59 
M  SMT   1 CH2OH 
M  SBV   1 59   -5.6639    4.5378 
S  SKP  8 
ID	FL3FECGS0021 
KNApSAcK_ID	C00004396 
NAME	6-Hydroxyluteoin-7-(6'''-p-coumarylsophoroside) 
CAS_RN	113720-08-4 
FORMULA	C36H36O19 
EXACTMASS	772.18507897 
AVERAGEMASS	772.6596400000001 
SMILES	C(=C5)(c(c6)ccc(c6O)O)Oc(c1)c(C5=O)c(O)c(O)c(OC(O2)C(OC(C4O)OC(C(O)C4O)COC(=O)C=Cc(c3)ccc(c3)O)C(C(O)C(CO)2)O)1 
M  END