Mol:PR101031

Latest revision as of 10:36, 23 December 2009

 
  ACD/Labs04270909342D 
 
 34 37  0  0  1  0  0  0  0  0  1 V2000 
   11.8979  -12.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.0652  -12.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.0652  -11.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8979  -10.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.7305  -11.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   12.7305  -12.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2326  -12.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2326  -10.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4607   -7.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.4607   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2934   -8.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1260   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.1260   -7.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2934   -6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9587   -8.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7913   -8.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.7913   -7.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9587   -6.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6239   -6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.4566   -7.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.2892   -6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.2892   -5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.4566   -5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.6239   -5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.1218   -5.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.9469   -9.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    8.9587   -9.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2934   -9.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3925   -6.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8979  -13.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   13.1218   -7.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   13.5632  -12.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.5632  -13.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.3958  -12.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  1  0  0  0  0 
  2  7  1  6  0  0  0 
  3  8  1  1  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 13  1  0  0  0  0 
 17 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 16 26  1  0  0  0  0 
 15 27  2  0  0  0  0 
 11 28  1  0  0  0  0 
  9 29  1  0  0  0  0 
  1 30  1  1  0  0  0 
 21 31  1  0  0  0  0 
  6 32  1  6  0  0  0 
 26  4  1  6  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
S  SKP  7 
CAS_RN	22688-79-5 
NAME	Quercetin-3-Glucuronide 
ID	PR101031 
FORMULA	C21H18O13 
EXACTMASS	478.07474066199995 
AVERAGEMASS	478.35982 
SMILES	OC(=O)C(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2 
M  END