Mol:FL7AAGGL0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -2.7647   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2084   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.2084    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0958   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.5395    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0958    0.4679    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    0.0166    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5836    0.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1505    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1505    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5836    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0166    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.0401   -0.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7801   -1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7173    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6063   -1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3208   -2.1043    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 
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 13 14  2  0  0  0  0 
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 16 11  1  0  0  0  0 
 15 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 21  8  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
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 27 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 23 21  1  0  0  0  0 
 13 31  1  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 CH2OH 
M  SBV   1 35   -6.4252    5.2540 
S  SKP  8 
ID	FL7AAGGL0002 
KNApSAcK_ID	C00006698 
NAME	Myrtillin;Delphinidin 3-O-beta-D-glucopyranoside 
CAS_RN	6906-38-3 
FORMULA	C21H21O12 
EXACTMASS	465.103301136 
AVERAGEMASS	465.38424 
SMILES	C(C1Oc(c(c(c4)cc(O)c(O)c(O)4)3)cc(c2[o+1]3)c(cc(O)c2)O)(O)C(O)C(O)C(O1)CO 
M  END