Mol:Ginsenoside Rs1

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Ginsenoside Rs1.png

 
  ACD/Labs02120818352D 
 
 78 85  0  0  1  0  0  0  0  0  1 V2000 
   24.6447   -9.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.6447  -10.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5987  -10.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5528  -10.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5528   -9.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5987   -8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.5068  -10.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.4609  -10.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.4609   -9.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.5068   -8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.4150   -8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.4150   -7.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.4609   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.5068   -7.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.3231   -8.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.3231   -7.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.3690   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.4609   -8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.5528   -8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.0479  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.1495  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6906  -10.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   29.4150   -9.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7117  -14.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.0416  -14.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.6977  -13.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0378  -13.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.6939  -12.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.0238  -12.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0303  -14.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.6876  -10.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7049  -13.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.5327  -10.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.0293  -15.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0547  -19.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3846  -19.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.0407  -18.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.3808  -18.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0369  -16.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3668  -16.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3932  -20.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0780  -17.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0799  -15.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9099  -14.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.3693  -19.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.4268   -5.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   30.3689   -5.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   31.5208   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   32.6726   -5.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   33.8244   -4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   34.9762   -5.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   36.1280   -4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   34.9762   -6.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   30.3820   -4.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3621   -6.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.6921   -6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.3481   -5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6883   -5.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3444   -4.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.6742   -4.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.7006   -8.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3854   -5.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3072   -3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.6767   -7.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.3982   -2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9811   -7.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.3111   -7.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.3196   -9.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9750   -6.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.3071   -6.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9632   -5.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.9670   -6.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.2931   -5.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.9758   -5.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.3389   -5.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7771  -15.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.6072  -14.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8143  -16.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  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  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  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 12  1  0  0  0  0 
  9 18  1  1  0  0  0 
  5 19  1  1  0  0  0 
  3 20  1  6  0  0  0 
  3 21  1  1  0  0  0 
  2 22  1  1  0  0  0 
 11 23  1  6  0  0  0 
 27 24  1  0  0  0  0 
 25 24  1  0  0  0  0 
 28 27  1  0  0  0  0 
 26 25  1  0  0  0  0 
 29 28  1  0  0  0  0 
 29 26  1  0  0  0  0 
 30 27  1  0  0  0  0 
 31 28  1  0  0  0  0 
 32 24  1  0  0  0  0 
 31 33  1  0  0  0  0 
 34 25  1  0  0  0  0 
 38 35  1  0  0  0  0 
 36 35  1  0  0  0  0 
 39 38  1  0  0  0  0 
 37 36  1  0  0  0  0 
 40 39  1  0  0  0  0 
 40 37  1  0  0  0  0 
 41 36  1  0  0  0  0 
 42 35  1  0  0  0  0 
 43 39  1  0  0  0  0 
 44 43  1  0  0  0  0 
 45 38  1  0  0  0  0 
 34 37  1  0  0  0  0 
 22 26  1  0  0  0  0 
 13 12  1  0  0  0  0 
 11 15  1  0  0  0  0 
 13 46  1  1  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 52  1  0  0  0  0 
 51 53  1  0  0  0  0 
 47 48  1  0  0  0  0 
 47 54  1  6  0  0  0 
 58 55  1  0  0  0  0 
 56 55  1  0  0  0  0 
 59 58  1  0  0  0  0 
 57 56  1  0  0  0  0 
 60 59  1  0  0  0  0 
 60 57  1  0  0  0  0 
 61 56  1  0  0  0  0 
 62 55  1  0  0  0  0 
 63 59  1  0  0  0  0 
 64 58  1  0  0  0  0 
 57 65  1  0  0  0  0 
 47 65  1  0  0  0  0 
 17 47  1  1  0  0  0 
 68 67  1  0  0  0  0 
 69 66  1  0  0  0  0 
 70 66  1  0  0  0  0 
 67 66  1  0  0  0  0 
 71 70  1  0  0  0  0 
 72 67  1  0  0  0  0 
 73 71  1  0  0  0  0 
 73 72  1  0  0  0  0 
 74 72  1  0  0  0  0 
 63 74  1  0  0  0  0 
 75 70  1  0  0  0  0 
 44 76  1  0  0  0  0 
 76 77  1  0  0  0  0 
 76 78  2  0  0  0  0 
S  SKP  5 
ID	Ginsenoside Rs1 
FORMULA	C55H92O23 
EXACTMASS	1120.60293925 
AVERAGEMASS	1121.30518 
SMILES	C(CC=C(C)C)C(OC(O7)C(O)C(O)C(O)C(COC(C(O)8)OCC(O)C(O)8)7)(C(C6)C(C(C6)5C)C(O)CC(C(C)54)C(C)(C(CC4)1)CCC(OC(C2OC(C(O)3)OC(C(C3O)O)COC(C)=O)OC(CO)C(C2O)O)C1(C)C)C 
M  END
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