NP-MRD: Showing NP-Card for Batatoside B (NP0085249)

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Record Information

Version

2.0

Created at

2022-04-29 05:49:55 UTC

Updated at

2022-04-29 05:49:55 UTC

NP-MRD ID

NP0085249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batatoside B

Description

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(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 butanoate 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 B is found in Ipomoea batatas . Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(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 butanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207492D          

 92 98  0  0  1  0            999 V2000
    7.2557    3.1708    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
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  6  7  1  0  0  0  0
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M  END

     RDKit          3D

186192  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207492D          

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    4.3882    2.3913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1265    3.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9596    2.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2354    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    2.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3047    4.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    4.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0085249

> <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](OC(=O)C(C)C)[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)CCC)[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/C63H98O25/c1-10-12-19-27-39-28-22-16-14-13-15-17-23-29-41(65)81-54-49(73)61(87-55-46(70)44(68)34(6)76-62(55)80-39)78-36(8)51(54)86-63-57(83-40(64)24-11-2)56(88-59-47(71)45(69)43(67)33(5)75-59)52(37(9)79-63)85-60-48(72)53(50(35(7)77-60)84-58(74)32(3)4)82-42(66)31-30-38-25-20-18-21-26-38/h18,20-21,25-26,30-37,39,43-57,59-63,67-73H,10-17,19,22-24,27-29H2,1-9H3/b31-30+/t33-,34+,35-,36-,37-,39-,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1

> <INCHI_KEY>
TURCAIOTFPXWTQ-URVRKPGCSA-N

> <FORMULA>
C63H98O25

> <MOLECULAR_WEIGHT>
1255.452

> <EXACT_MASS>
1254.639718656

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
132.48729847973107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(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 butanoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
8.219475156333331

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202964825402779

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771511852341678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11000000000007

> <JCHEM_REFRACTIVITY>
305.9089000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(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 butanoate

> <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      13.544   5.919   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.983   6.467   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.986   5.299   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.184   3.984   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      16.690   3.663   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      15.380   2.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.155   1.523   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.734   2.117   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.350  -0.005   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.800   1.862   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.996   0.335   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.771  -0.599   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.967  -2.126   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.742  -3.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.417  -0.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.613  -1.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.388  -2.720   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.584  -4.248   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.359  -5.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.554  -6.709   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.329  -7.642   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.909  -7.048   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.713  -5.520   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.938  -4.587   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.292  -4.926   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.684  -7.981   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.263  -7.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.038  -8.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.234  -9.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.617  -7.726   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.067  -5.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.525  -9.170   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.300 -10.103   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.496 -11.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.917 -12.225   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.113 -13.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.533 -14.346   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.729 -15.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.504 -16.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.084 -16.213   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.888 -14.685   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.880  -9.509   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      17.975  -7.303   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.033  -2.381   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.258  -1.448   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      21.063   0.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      22.288   1.013   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.708   0.419   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.904  -1.109   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.679  -2.042   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.875  -3.570   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.325  -1.703   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.933   1.352   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      22.092   2.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      19.642   0.674   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.446   2.201   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.025   2.795   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.829   4.323   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.054   5.256   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.671   3.135   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.686   4.340   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.050   5.743   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.173   3.598   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      10.988   2.614   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0      10.858   4.400   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.506   3.662   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.469   2.122   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.117   1.385   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.802   2.186   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       6.389   4.199   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       5.451   1.449   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       8.080  -0.155   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.784   1.321   0.000  0.00  0.00           O+0
HETATM   74  H   UNK     0       9.543   5.201   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0       8.191   4.464   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       7.703   5.924   0.000  0.00  0.00           H+0
HETATM   77  O   UNK     0       6.839   3.726   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       5.525   4.528   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.173   3.790   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.858   4.592   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.506   3.854   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.191   4.656   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.160   3.918   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       5.562   6.067   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       6.913   6.805   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       6.950   8.345   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.302   9.082   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       9.617   8.281   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      10.969   9.018   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.284   8.216   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      13.635   8.954   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      14.950   8.152   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   92                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   61                                             
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   63                                                       
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   55                                                  
CONECT   16   15   17   44                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   43                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   33                                                            
CONECT   43   20                                                            
CONECT   44   16   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   15   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   56                                                            
CONECT   61    4   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    8   64   65                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   74   75                                             
CONECT   67   66   68   73                                                  
CONECT   68   67   69   72                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69   75                                                       
CONECT   71   69                                                            
CONECT   72   68                                                            
CONECT   73   67                                                            
CONECT   74   66                                                            
CONECT   75   66   70   76   77                                             
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   84                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   78   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91    2                                                       
MASTER        0    0    0    0    0    0    0    0   92    0  196    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2-methylpropanoyl)oxy]-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(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 butanoic acid	Generator

Chemical Formula

C₆₃H₉₈O₂₅

Average Mass

1255.4520 Da

Monoisotopic Mass

1254.63972 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](OC(=O)C(C)C)[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)CCC)[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/C63H98O25/c1-10-12-19-27-39-28-22-16-14-13-15-17-23-29-41(65)81-54-49(73)61(87-55-46(70)44(68)34(6)76-62(55)80-39)78-36(8)51(54)86-63-57(83-40(64)24-11-2)56(88-59-47(71)45(69)43(67)33(5)75-59)52(37(9)79-63)85-60-48(72)53(50(35(7)77-60)84-58(74)32(3)4)82-42(66)31-30-38-25-20-18-21-26-38/h18,20-21,25-26,30-37,39,43-57,59-63,67-73H,10-17,19,22-24,27-29H2,1-9H3/b31-30+/t33-,34+,35-,36-,37-,39-,43-,44-,45+,46-,47+,48+,49+,50-,51-,52-,53-,54-,55+,56+,57+,59-,60-,61-,62-,63-/m0/s1

InChI Key

TURCAIOTFPXWTQ-URVRKPGCSA-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	3.6	ALOGPS
logP	8.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.77	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	21	ChemAxon
Refractivity	305.91 m³·mol⁻¹	ChemAxon
Polarizability	132.49 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

C00055038

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

24862041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batatoside B (NP0085249)

MOL for NP0085249 (Batatoside B)

3D MOL for NP0085249 (Batatoside B)

3D SDF for NP0085249 (Batatoside B)

3D-SDF for NP0085249 (Batatoside B)

PDB for NP0085249 (Batatoside B)

3D PDB for NP0085249 (Batatoside B)

SMILES for NP0085249 (Batatoside B)

INCHI for NP0085249 (Batatoside B)

Structure for NP0085249 (Batatoside B)

3D Structure for NP0085249 (Batatoside B)