NP-MRD: Showing NP-Card for Batatoside C (NP0085250)

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Record Information

Version

2.0

Created at

2022-04-29 05:49:59 UTC

Updated at

2022-04-29 05:49:59 UTC

NP-MRD ID

NP0085250

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batatoside C

Description

(2S,3S,4R,5R,6S)-3-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl dodecanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Batatoside C is found in Ipomoea batatas . Based on a literature review very few articles have been published on (2S,3S,4R,5R,6S)-3-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl dodecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207502D          

101107  0  0  1  0            999 V2000
   -6.9347    4.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3172    6.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.0317   11.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   10.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  6 10  1  1  0  0  0
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 11 15  1  0  0  0  0
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M  END

     RDKit          3D

213219  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207502D          

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M  END
> <DATABASE_ID>
NP0085250

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]4OC(=O)\C=C\C4=CC=CC=C4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-31-37-49(73)90-61-54(78)44(7)86-71(65(61)92-51(75)40-39-47-33-28-26-29-34-47)95-60-46(9)88-72(66(93-67(83)41(4)12-3)64(60)97-68-57(81)55(79)52(76)42(5)84-68)94-59-45(8)87-69-58(82)62(59)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-70-63(96-69)56(80)53(77)43(6)85-70/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54-,55+,56-,57+,58+,59-,60-,61+,62-,63+,64+,65+,66+,68-,69-,70-,71-,72-/m0/s1

> <INCHI_KEY>
QQTWZLUMJDCETR-BCEZWRAKSA-N

> <FORMULA>
C72H116O25

> <MOLECULAR_WEIGHT>
1381.695

> <EXACT_MASS>
1380.780569235

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
151.43186390928585

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-3-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl dodecanoate

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
12.22059314133333

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.346262140251259

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.882295533634577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11

> <JCHEM_REFRACTIVITY>
347.3179

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-3-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0^{3,8}]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0     -12.945   9.076   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.006  10.192   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -13.314  11.568   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.792  11.336   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0     -12.077  12.849   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0     -10.458  12.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.125  11.336   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.125   9.796   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.791  12.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.458  13.646   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.125  14.416   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.791  13.646   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.457  14.416   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.124  13.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.125  15.956   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.791  16.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.457  15.956   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.124  16.726   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.790  15.956   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.456  16.726   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.123  15.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.123  14.416   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.456  13.646   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.790  14.416   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.456  12.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.211  13.646   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.211  16.726   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.545  15.956   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.878  16.726   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.212  15.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.546  16.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.879  15.956   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.213  16.726   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.547  15.956   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.880  16.726   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.214  15.956   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.548  16.726   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.881  15.956   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.215  16.726   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.545  14.416   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.456  18.266   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.123  19.036   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.123  20.576   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.211  21.346   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.211  22.886   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.123  23.656   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.123  25.196   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.211  25.966   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.545  25.196   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.545  23.656   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.211  18.266   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -7.791  18.266   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.457  19.036   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -5.124  18.266   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.790  19.036   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.790  20.576   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.124  21.346   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.457  20.576   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.791  21.346   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.124  22.886   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.456  21.346   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.258  19.197   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.458  16.726   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.458  18.266   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -11.792  19.036   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.126  18.266   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.792  20.576   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -13.126  21.346   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.125  19.036   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -11.543   9.816   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -12.592   8.688   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -10.274   8.707   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0      -8.910   7.993   0.000  0.00  0.00           H+0
HETATM   74  O   UNK     0     -10.507   7.184   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -9.305   6.222   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -7.870   6.782   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -6.668   5.819   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -6.900   4.297   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -8.597   3.138   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -5.698   3.334   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -5.233   6.379   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -7.637   8.304   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0     -10.739   5.662   0.000  0.00  0.00           H+0
HETATM   84  C   UNK     0      -9.537   4.699   0.000  0.00  0.00           C+0
HETATM   85  H   UNK     0     -10.696   3.685   0.000  0.00  0.00           H+0
HETATM   86  O   UNK     0      -8.335   3.737   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -8.567   2.214   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -7.365   1.252   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -7.598  -0.270   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -6.395  -1.233   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -6.628  -2.755   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -5.426  -3.718   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -10.002   1.655   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -11.204   2.617   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -12.639   2.057   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -13.841   3.020   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -13.608   4.542   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -14.811   5.505   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -14.578   7.027   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -15.780   7.989   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -15.548   9.512   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  101                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   70                                             
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   72                                                       
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13                                                            
CONECT   15   11   16   63                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   28                                                            
CONECT   41   20   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   42                                                            
CONECT   52   16   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   15   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70    4   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    8   73   74                                             
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   83   84                                             
CONECT   76   75   77   82                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   84                                                       
CONECT   80   78                                                            
CONECT   81   77                                                            
CONECT   82   76                                                            
CONECT   83   75                                                            
CONECT   84   75   79   85   86                                             
CONECT   85   84                                                            
CONECT   86   84   87                                                       
CONECT   87   86   88   93                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91                                                            
CONECT   93   87   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100    2                                                       
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R,5R,6S)-3-Hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0,]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-5-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-4-yl dodecanoic acid	Generator

Chemical Formula

C₇₂H₁₁₆O₂₅

Average Mass

1381.6950 Da

Monoisotopic Mass

1380.78057 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H]4OC(=O)\C=C\C4=CC=CC=C4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@@]([H])(OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@]3([H])O[C@H](C)[C@H](O)[C@H](O)[C@@]3([H])O1)[C@H]2O

InChI Identifier

InChI=1S/C72H116O25/c1-10-13-15-16-17-18-21-24-31-37-49(73)90-61-54(78)44(7)86-71(65(61)92-51(75)40-39-47-33-28-26-29-34-47)95-60-46(9)88-72(66(93-67(83)41(4)12-3)64(60)97-68-57(81)55(79)52(76)42(5)84-68)94-59-45(8)87-69-58(82)62(59)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-70-63(96-69)56(80)53(77)43(6)85-70/h26,28-29,33-34,39-46,48,52-66,68-72,76-82H,10-25,27,30-32,35-38H2,1-9H3/b40-39+/t41-,42-,43+,44-,45-,46-,48-,52-,53-,54-,55+,56-,57+,58+,59-,60-,61+,62-,63+,64+,65+,66+,68-,69-,70-,71-,72-/m0/s1

InChI Key

QQTWZLUMJDCETR-BCEZWRAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea batatas	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Macrolide
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.09	ALOGPS
logP	12.22	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	339.11 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	347.32 m³·mol⁻¹	ChemAxon
Polarizability	151.43 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055039

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24862094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batatoside C (NP0085250)

MOL for NP0085250 (Batatoside C)

3D MOL for NP0085250 (Batatoside C)

3D SDF for NP0085250 (Batatoside C)

3D-SDF for NP0085250 (Batatoside C)

PDB for NP0085250 (Batatoside C)

3D PDB for NP0085250 (Batatoside C)

SMILES for NP0085250 (Batatoside C)

INCHI for NP0085250 (Batatoside C)

Structure for NP0085250 (Batatoside C)

3D Structure for NP0085250 (Batatoside C)