Mol:PR100345

Latest revision as of 16:44, 14 January 2011

 
  ACD/Labs08070915132D 
 
 35 38  0  0  1  0  0  0  0  0  2 V2000 
   21.4826  -12.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6499  -11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.6499  -10.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.4826  -10.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3152  -10.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3152  -11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.5031   -9.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.7051  -10.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8507   -7.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.8507   -8.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6833   -8.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.5160   -8.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.5160   -7.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6833   -6.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.3486   -8.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.1812   -8.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.1812   -7.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.3486   -6.7888    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   21.0139   -6.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.8465   -7.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6791   -6.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6791   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.8465   -5.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0139   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6833   -9.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.7824   -6.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.4826  -13.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6375   -5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.8173  -12.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.1478  -12.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.9805  -11.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.8465   -4.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.5118   -7.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8789   -3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.5118   -8.2310    0.0000 C   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 
  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  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 
 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 
 11 25  1  0  0  0  0 
  9 26  1  0  0  0  0 
  1 27  1  6  0  0  0 
 22 28  1  0  0  0  0 
  7 16  1  0  0  0  0 
  2 29  1  6  0  0  0 
  6 30  1  6  0  0  0 
 30 31  1  0  0  0  0 
  4  7  1  6  0  0  0 
 23 32  1  0  0  0  0 
 21 33  1  0  0  0  0 
 32 34  1  0  0  0  0 
 33 35  1  0  0  0  0 
M  CHG  1  18   1 
S  SKP  7 
CAS_RN	104880-34-4 
NAME	malvidin-3-galactoside 
ID	PR100345 
FORMULA	C23H25O12 
EXACTMASS	493.134601264 
AVERAGEMASS	493.4374 
SMILES	OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2 
M  END