Mol:PR100450

 
  ACD/Labs08070914172D 
 
 23 25  0  0  0  0  0  0  0  0  2 V2000 
   20.2380   -5.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.5173   -5.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.9518   -5.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.2380   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8001   -5.4904    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   19.5139   -6.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.6725   -5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.9587   -4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.0794   -5.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7932   -7.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.2311   -7.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.6759   -4.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3863   -5.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.9621   -3.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.0759   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.3621   -5.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3932   -4.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.1035   -5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.3621   -7.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.6483   -5.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.6483   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.3656   -7.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   15.9276   -5.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  2  5  2  0  0  0  0 
  2  6  1  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  2  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 15  2  0  0  0  0 
  9 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 19 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
  8 12  1  0  0  0  0 
 10 15  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  CHG  1   5   1 
S  SKP  7 
CAS_RN	13270-60-5 
NAME	Petunidin 
ID	PR100450 
FORMULA	C16H13O7 
EXACTMASS	317.06612777 
AVERAGEMASS	317.27022 
SMILES	COc(c1)c(O)c(O)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2 
M  END