Mol:FL7AAHGL0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
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   -2.5866   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.4740   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4740    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0303    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9177   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3614   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3614    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9177    0.4682    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    0.1947    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7617    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3286    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3286    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7617    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1947    1.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1427    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1946    1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0303   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0547   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5575   -1.2398    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.2893   -1.7044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8051   -1.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3241   -1.7044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.5923   -1.2398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0765   -1.3872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.1930   -0.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2182   -0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0620   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8955    0.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0451    2.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4865    2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1427   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2912   -3.0151    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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 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 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  8  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
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 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
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 31 32  1  0  0  0  0 
 24 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  33  34 
M  SBL   2  1  36 
M  SMT   2  CH2OH 
M  SVB   2 36    3.1427   -2.0262 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  OCH3 
M  SVB   1 34    1.0451    2.0262 
S  SKP  8 
ID	FL7AAHGL0001 
KNApSAcK_ID	C00006722 
NAME	Petunidin 3-glucoside 
CAS_RN	6988-81-4 
FORMULA	C22H23O12 
EXACTMASS	479.1189512 
AVERAGEMASS	479.41082 
SMILES	[C@@H](Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(O)2)(C(O)1)O[C@H](CO)[C@@H](C1O)O 
M  END