NP-MRD: Showing NP-Card for Batatoside D (NP0085280)

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Record Information

Version

2.0

Created at

2022-04-29 05:51:12 UTC

Updated at

2022-04-29 05:51:13 UTC

NP-MRD ID

NP0085280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batatoside D

Description

(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]Hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-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 D is found in Ipomoea batatas . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]Hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl dodecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207512D          

101107  0  0  1  0            999 V2000
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   -0.7145  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579  -13.2000    0.0000 H   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  0  0  0  0
  5  6  1  0  0  0  0
  6  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  6  0  0  0
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  2 21  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


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M  END
> <DATABASE_ID>
NP0085280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@H](C)[C@H](O)[C@H](O)[C@@]1([H])O[C@]1([H])O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[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](O)[C@@]1([H])OC(=O)CCCCCCCCC[C@H](CCCCC)O2

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

> <FORMULA>
C72H116O25

> <MOLECULAR_WEIGHT>
1381.695

> <EXACT_MASS>
1380.780569235

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
152.0805656692312

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
12.22059314133333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.326494933931293

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.870286180883696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11

> <JCHEM_REFRACTIVITY>
347.3178999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-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      -2.667 -21.560   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000 -27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   17  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -2.667 -20.020   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.906 -10.304   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0      -5.335 -20.020   0.000  0.00  0.00           H+0
HETATM   89  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   96  H   UNK     0      -5.335 -24.640   0.000  0.00  0.00           H+0
HETATM   97  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   97                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   92   96                                             
CONECT   15   14   16   17   89                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25   88                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19    2                                                       
CONECT   22   19   23   87                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   18                                                       
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   86                                                  
CONECT   31   30   32   52                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   32   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   42   48                                                  
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45                                                            
CONECT   51   44                                                            
CONECT   52   31   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   85                                                  
CONECT   56   55   57   71                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62   70                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   61                                                            
CONECT   71   56   72                                                       
CONECT   72   71   73   84                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   72                                                            
CONECT   85   55                                                            
CONECT   86   30                                                            
CONECT   87   22                                                            
CONECT   88   18                                                            
CONECT   89   15   90   95                                                  
CONECT   90   89   91   94                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91   14                                                       
CONECT   93   91                                                            
CONECT   94   90                                                            
CONECT   95   89                                                            
CONECT   96   14                                                            
CONECT   97   12   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  214    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-5-Hydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0,]hexacosan-6-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-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](O)[C@@]1([H])O[C@]1([H])O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)\C=C\C5=CC=CC=C5)[C@H]4O)[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](O)[C@@]1([H])OC(=O)CCCCCCCCC[C@H](CCCCC)O2

InChI Identifier

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

QNYWJZITHSCJDQ-GMYURCAZSA-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	5.14	ALOGPS
logP	12.22	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.87	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	152.08 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

C00055077

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

24862095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batatoside D (NP0085280)

MOL for NP0085280 (Batatoside D)

3D MOL for NP0085280 (Batatoside D)

3D SDF for NP0085280 (Batatoside D)

3D-SDF for NP0085280 (Batatoside D)

PDB for NP0085280 (Batatoside D)

3D PDB for NP0085280 (Batatoside D)

SMILES for NP0085280 (Batatoside D)

INCHI for NP0085280 (Batatoside D)

Structure for NP0085280 (Batatoside D)

3D Structure for NP0085280 (Batatoside D)