NP-MRD: Showing NP-Card for Batatinoside I (NP0085246)

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Record Information

Version

2.0

Created at

2022-04-29 05:49:38 UTC

Updated at

2022-04-29 05:49:38 UTC

NP-MRD ID

NP0085246

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batatinoside I

Description

Batatinoside I is found in Ipomoea batatas var. batatas . Based on a literature review very few articles have been published on 1-O,3-O-[2-Deoxy-beta-D-fucopyranose-2,1-O-diyl[(S)-16-oxohexadecane-6,16-diyl]]-4-O-[2-O-[(S)-2-methylbutanoyl]-3-O-alpha-L-rhamnopyranosyl-4-O-(3-O-trans-cinnamoyl-4-O-dodecanoyl-alpha-L-rhamnopyranosyl)-alpha-L-rhamnopyranosyl]-alpha-L-rhamnopyranose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207492D          

101107  0  0  1  0            999 V2000
   -2.8029    2.2029    0.0000 O   0  0  0  0  0  0  0  0  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


  Mrv1652304292207492D          

101107  0  0  1  0            999 V2000
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 99100  1  0  0  0  0
100101  1  0  0  0  0
  2101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085246

> <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)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])(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)90-59-44(7)86-69(57(81)62(59)92-51(75)40-39-47-33-28-26-29-34-47)94-61-46(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)95-60-45(8)87-70-58(82)63(60)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/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>
GBPUSRJGDAIDBE-YEMYNBOPSA-N

> <FORMULA>
C72H116O25

> <MOLECULAR_WEIGHT>
1381.695

> <EXACT_MASS>
1380.780569235

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
152.43448806230404

> <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-{[(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}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
12.22059314133333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202964882828125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771511911714676

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11000000000007

> <JCHEM_REFRACTIVITY>
347.3179

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-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-{[(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}-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      -5.232   4.112   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.709   4.548   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.798   6.085   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.364   6.645   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -6.367   7.813   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -4.594   7.979   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.054   7.979   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.284   6.645   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.284   9.312   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.364   9.312   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.594  10.646   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.054  10.646   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.284  11.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.744  11.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.364  11.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.594  13.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.054  13.314   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.284  14.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.744  14.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.026  15.981   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.566  15.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.336  14.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.566  13.314   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.026  13.314   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.336  11.980   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.876  14.647   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.646  13.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.186  13.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.956  11.980   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.496  11.980   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.266  10.646   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.806  10.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.576   9.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.116   9.312   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.886  10.646   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.116  11.980   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.886  13.314   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.116  14.647   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.876  11.980   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.336  17.315   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.876  17.315   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.646  18.648   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.876  19.982   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.646  21.316   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.876  22.649   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.646  23.983   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.186  23.983   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.956  22.649   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.186  21.316   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.646  15.981   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.744  17.315   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.364  14.647   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.594  15.981   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.054  15.981   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.284  17.315   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.054  18.648   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.594  18.648   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.364  17.315   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.904  17.315   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.364  19.982   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.284  19.982   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.038  18.220   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.904  11.980   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.674  13.314   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -9.214  13.314   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.984  11.980   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -9.984  14.647   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -11.524  14.647   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.904  14.647   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -4.388   5.454   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.732   3.953   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.735   5.127   0.000  0.00  0.00           C+0
HETATM   73  H   UNK     0      -1.196   5.191   0.000  0.00  0.00           H+0
HETATM   74  O   UNK     0      -2.175   3.693   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.652   3.460   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.310   4.662   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.833   4.430   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.392   2.995   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       1.502   1.144   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       3.915   2.763   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       2.795   5.632   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -0.250   6.097   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0      -1.615   2.258   0.000  0.00  0.00           H+0
HETATM   84  C   UNK     0      -0.092   2.025   0.000  0.00  0.00           C+0
HETATM   85  H   UNK     0      -0.589   0.568   0.000  0.00  0.00           H+0
HETATM   86  O   UNK     0       1.430   1.793   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       1.990   0.358   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       3.512   0.126   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       4.072  -1.309   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       5.594  -1.541   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       6.154  -2.976   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       7.676  -3.208   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       1.027  -0.844   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -0.495  -0.611   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -1.458  -1.813   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      -2.980  -1.581   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -3.540  -0.146   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      -5.062   0.086   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      -5.622   1.521   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -7.144   1.753   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      -7.704   3.188   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   51                                                  
CONECT   21   20   22   40                                                  
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   39                                                  
CONECT   28   27   29                                                       
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                                                            
CONECT   39   27                                                            
CONECT   40   21   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   41                                                            
CONECT   51   20                                                            
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
1-O,3-O-[2-Deoxy-b-D-fucopyranose-2,1-O-diyl[(S)-16-oxohexadecane-6,16-diyl]]-4-O-[2-O-[(S)-2-methylbutanoyl]-3-O-a-L-rhamnopyranosyl-4-O-(3-O-trans-cinnamoyl-4-O-dodecanoyl-a-L-rhamnopyranosyl)-a-L-rhamnopyranosyl]-a-L-rhamnopyranose	Generator
1-O,3-O-[2-Deoxy-β-D-fucopyranose-2,1-O-diyl[(S)-16-oxohexadecane-6,16-diyl]]-4-O-[2-O-[(S)-2-methylbutanoyl]-3-O-α-L-rhamnopyranosyl-4-O-(3-O-trans-cinnamoyl-4-O-dodecanoyl-α-L-rhamnopyranosyl)-α-L-rhamnopyranosyl]-α-L-rhamnopyranose	Generator

Chemical Formula

C₇₂H₁₁₆O₂₅

Average Mass

1381.6950 Da

Monoisotopic Mass

1380.78057 Da

IUPAC Name

(2S,3S,4S,5R,6S)-5-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}-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-3-yl dodecanoate

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)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])(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)90-59-44(7)86-69(57(81)62(59)92-51(75)40-39-47-33-28-26-29-34-47)94-61-46(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)95-60-45(8)87-70-58(82)63(60)91-50(74)38-32-25-22-19-20-23-30-36-48(35-27-14-11-2)89-71-64(96-70)55(79)53(77)43(6)85-71/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

GBPUSRJGDAIDBE-YEMYNBOPSA-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 var. batatas	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	5.13	ALOGPS
logP	12.22	ChemAxon
logS	-4.7	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	30	ChemAxon
Refractivity	347.32 m³·mol⁻¹	ChemAxon
Polarizability	152.43 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

C00055035

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

102577517

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batatinoside I (NP0085246)

MOL for NP0085246 (Batatinoside I)

3D MOL for NP0085246 (Batatinoside I)

3D SDF for NP0085246 (Batatinoside I)

3D-SDF for NP0085246 (Batatinoside I)

PDB for NP0085246 (Batatinoside I)

3D PDB for NP0085246 (Batatinoside I)

SMILES for NP0085246 (Batatinoside I)

INCHI for NP0085246 (Batatinoside I)

Structure for NP0085246 (Batatinoside I)

3D Structure for NP0085246 (Batatinoside I)