Mol:FL7AADGL0008

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 55 60  0  0  0  0  0  0  0  0999 V2000 
   -2.6126    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6126    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0563    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5000    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5000    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0563    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9437    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3874    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3874    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9437    1.6721    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    0.1687    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7356    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3026    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3026    2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7356    2.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1687    2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1687    1.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1686    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0563   -0.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1306    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1090    0.5425    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.7415   -0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.4482    0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1592   -0.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.5268    0.5425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8200    0.3406    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.4264    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1110    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9705    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7672   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9603   -2.4148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.6847   -2.3409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.6106   -1.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.8754   -1.3675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.3690   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2727   -2.0559    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.9603   -2.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2916   -3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1687   -1.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4958   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9021   -2.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.5558   -2.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.0572   -2.5840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.4624   -2.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.0743   -2.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4350   -2.4120    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.2891   -2.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8827   -3.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2284   -3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1185   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0229   -0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6381   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5930   -1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0190    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4603    4.1275    0.0000 C   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 
 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 
 24 30  1  0  0  0  0 
 20 22  1  0  0  0  0 
 31 32  1  1  0  0  0 
 32 33  1  1  0  0  0 
 34 33  1  1  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33 39  1  0  0  0  0 
 36 40  1  0  0  0  0 
 41 42  1  1  0  0  0 
 42 43  1  1  0  0  0 
 44 43  1  1  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
 46 41  1  0  0  0  0 
 41 47  1  0  0  0  0 
 42 48  1  0  0  0  0 
 43 49  1  0  0  0  0 
 40 50  1  0  0  0  0 
 50 44  1  0  0  0  0 
 34 51  1  0  0  0  0 
 51 30  1  0  0  0  0 
 46 52  1  0  0  0  0 
 52 53  1  0  0  0  0 
 15 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  52  53 
M  SBL   2  1  57 
M  SMT   2  CH2OH 
M  SVB   2 57   -0.6381   -1.5121 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  54  55 
M  SBL   1  1  59 
M  SMT   1  OCH3 
M  SVB   1 59     1.019    3.2302 
S  SKP  8 
ID	FL7AADGL0008 
KNApSAcK_ID	C00006690 
NAME	Peonidin 3-gentiotrioside 
CAS_RN	- 
FORMULA	C34H43O21 
EXACTMASS	787.2296834379999 
AVERAGEMASS	787.6926199999999 
SMILES	C(O)([C@@H]1Oc(c4)c(c(c6)ccc(c6OC)O)[o+1]c(c5)c4c(O)cc5O)C([C@@H](O)[C@@H](CO[C@H](O2)[C@@H](O)[C@@H](O)[C@H](C2CO[C@H](O3)[C@H]([C@@H](O)[C@H](C3CO)O)O)O)O1)O 
M  END