Mol:Albiflorin

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(New page: ACD/Labs11200717362D 34 38 0 0 1 0 0 0 0 0 1 V2000 26.8224 -16.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8224 -17.4902 0.0000 C 0 0 0 0 0...)
 
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  ACD/Labs11200717362D
 
 
   
 
   
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Copyright: ARM project http://www.metabolome.jp/
 
  34 38  0  0  1  0  0  0  0  0  1 V2000  
 
  34 38  0  0  1  0  0  0  0  0  1 V2000  
 
   26.8224  -16.1602    0.0000 C  0  0  0  0  0  0  0  0  0  0  0  0  
 
   26.8224  -16.1602    0.0000 C  0  0  0  0  0  0  0  0  0  0  0  0  
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  34 32  1  0  0  0  0  
 
  34 32  1  0  0  0  0  
 
  34 33  2  0  0  0  0  
 
  34 33  2  0  0  0  0  
S  SKP  5
+
S  SKP  8
 
ID Albiflorin  
 
ID Albiflorin  
 +
KNApSAcK_ID C00033623
 +
NAME Albiflorin
 +
CAS_RN 39011-90-0
 
FORMULA C23H28O11  
 
FORMULA C23H28O11  
 +
EXACTMASS 480.163161738
 +
AVERAGEMASS 480.46182000000005
 +
SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1
 
EXACTMASS 480.163161738  
 
EXACTMASS 480.163161738  
 
AVERAGEMASS 480.46182000000005  
 
AVERAGEMASS 480.46182000000005  
 
SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1  
 
SMILES OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1  
 
M  END
 
M  END

Revision as of 15:46, 1 March 2011

Albiflorin.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 38  0  0  1  0  0  0  0  0  1 V2000 
   26.8224  -16.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.8224  -17.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.6705  -15.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.6705  -18.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5187  -16.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5187  -17.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.7279  -14.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.6712  -14.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.9823  -16.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   25.6705  -16.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.1663  -15.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   27.9742  -18.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   29.4963  -15.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5168  -18.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3233  -14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3233  -13.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1714  -13.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1714  -15.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.0197  -13.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.0197  -14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4751  -13.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.1714  -11.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8678  -13.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8678  -15.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.7160  -14.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2132  -18.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0613  -18.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3650  -18.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.2132  -20.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0613  -16.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9094  -16.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.9094  -18.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7576  -16.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7576  -18.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  1  0  0  0  0 
  5  3  1  0  0  0  0 
  6  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  3  7  1  6  0  0  0 
  3  8  1  1  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  1  0  0  0 
 11  8  1  1  0  0  0 
 11 10  1  1  0  0  0 
  4 10  1  1  0  0  0 
  2 12  1  1  0  0  0 
 11 13  2  0  0  0  0 
 14 10  1  1  0  0  0 
  9 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 17 16  1  0  0  0  0 
 18 15  1  0  0  0  0 
 19 17  1  0  0  0  0 
 20 18  1  0  0  0  0 
 20 19  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 27 26  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 14  1  0  0  0  0 
 26 29  2  0  0  0  0 
 27 30  1  0  0  0  0 
 31 30  2  0  0  0  0 
 32 27  2  0  0  0  0 
 33 31  1  0  0  0  0 
 34 32  1  0  0  0  0 
 34 33  2  0  0  0  0 
S  SKP  8 
ID	Albiflorin 
KNApSAcK_ID	C00033623 
NAME	Albiflorin 
CAS_RN	39011-90-0 
FORMULA	C23H28O11 
EXACTMASS	480.163161738 
AVERAGEMASS	480.46182000000005 
SMILES	OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1 
EXACTMASS	480.163161738 
AVERAGEMASS	480.46182000000005 
SMILES	OCC(C(O)5)OC(C(O)C(O)5)OC(C1)(C(C)23)C(COC(=O)c(c4)cccc4)(C(=O)O3)C(C(O)C2)1 
M  END
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