Mol:FL1DACCS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  0  0  0  0  0  0999 V2000 
   -1.2323    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2323   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6760   -0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1197   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1197    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6760    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4366   -0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9929   -0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4366    0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4366   -0.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6760   -0.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1678    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7540   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3402    0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3402    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7540    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1678    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9261    1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4122   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0411   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5066   -0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9908   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3656   -0.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8332   -0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9261   -0.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6197   -0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2003   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7884    0.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5490   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9261   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2316    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4348    0.1815    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 
  9  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
  3 11  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 
 15 18  1  0  0  0  0 
 19 20  1  1  0  0  0 
 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
  1 28  1  0  0  0  0 
  8 29  1  0  0  0  0 
 12 29  1  0  0  0  0 
 14 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  33 
M  SMT   1 ^CH2OH 
M  SBV   1 33   -6.6797    8.0128 
S  SKP  8 
ID	FL1DACCS0001 
KNApSAcK_ID	C00006096 
NAME	Aspalathin;3-(3,4-Dihydroxyphenyl)-1-(3-beta-D-glucopyranosyl-2,4,6-trihydroxyphenyl)-1-propanone 
CAS_RN	6027-43-6 
FORMULA	C21H24O11 
EXACTMASS	452.13186161 
AVERAGEMASS	452.40866 
SMILES	c(c(O)1)(O)ccc(CCC(=O)c(c2O)c(O)cc(c2C(C(O)3)OC(CO)C(O)C3O)O)c1 
M  END