Mol:FL63PTNM0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -1.1916   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1916   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6353   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0790   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0790   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6353    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4773   -1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0336   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0336   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4773    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7479    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3042   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3042   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7479   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8605    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5899    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5899    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0336    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4773    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1460   -0.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3796   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7003   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0336    1.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7479   -1.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1460    1.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8605    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  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 
  4  7  1  1  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5 10  1  6  0  0  0 
 11  1  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  2  1  0  0  0  0 
 12 15  1  0  0  0  0 
  9 16  1  0  0  0  0 
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 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 10  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
  8 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 17 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  28 
M  SMT   1 OCH3 
M  SBV   1 28   -6.4270    2.8623 
S  SKP  8 
ID	FL63PTNM0002 
KNApSAcK_ID	C00009046 
NAME	Elaeocyanidin 
CAS_RN	99257-51-9 
FORMULA	C19H20O7 
EXACTMASS	360.120902994 
AVERAGEMASS	360.3579 
SMILES	c(c1)(c(c(c(C2(C)C)c1C(O4)C(Cc(c43)c(O)cc(O)c3)O2)O)OC)O 
M  END