Mol:FL6DAAGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
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   -2.3284    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7721   -0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.6595    1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4529    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0199    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5869    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5869    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0199    2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4529    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.9621   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5457   -0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9671   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4882   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.3171   -0.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8833   -1.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3607   -0.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3655   -2.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5686   -1.9546    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  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  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 
  7 17  1  0  0  0  0 
 18  1  1  0  0  0  0 
 14 19  1  0  0  0  0 
  3 20  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 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
  8 30  1  1  0  0  0 
 22 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1 CH2OH 
M  SBV   1 34   -3.8439    4.0348 
S  SKP  8 
ID	FL6DAAGS0001 
KNApSAcK_ID	C00009015 
NAME	Leucopelargonidin 3-O-glucoside 
CAS_RN	27960-39-0 
FORMULA	C21H24O11 
EXACTMASS	452.13186161 
AVERAGEMASS	452.40866 
SMILES	O(C(C(O)3)C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)C(C(O)1)OC(CO)C(O)C1O 
M  END