NP-MRD: Showing NP-Card for Ipomotaoside D (NP0086465)

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Record Information

Version

1.0

Created at

2022-04-29 06:45:44 UTC

Updated at

2022-04-29 06:45:44 UTC

NP-MRD ID

NP0086465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ipomotaoside D

Description

Ipomotaoside D is found in Ipomoea batatas .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208452D          

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M  END

     RDKit          3D

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 49157  1  0
 43144  1  1
 44145  1  0
 44146  1  0
 45147  1  0
 45148  1  0
 46149  1  0
 46150  1  0
 47151  1  0
 47152  1  0
 48153  1  0
 48154  1  0
 48155  1  0
 41143  1  6
 38139  1  6
 39140  1  0
 39141  1  0
 39142  1  0
 36137  1  1
 37138  1  0
 34135  1  6
 35136  1  0
 33134  1  6
 62175  1  1
 63176  1  0
M  END


  Mrv1652304292208452D          

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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 24  1  0  0  0  0
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 26 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 59 60  1  0  0  0  0
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 67 68  1  6  0  0  0
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 81 82  1  0  0  0  0
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 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
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 87 88  1  0  0  0  0
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 79 92  1  0  0  0  0
 40 92  1  0  0  0  0
 92 93  1  6  0  0  0
 38 94  1  0  0  0  0
 94 95  1  1  0  0  0
 94 96  1  0  0  0  0
 31 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086465

> <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](O)[C@H]4OC(=O)\C=C\C4=CC=CC=C4)[C@@H](OC(=O)CCCCCCCCC)[C@H]3O)[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/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)84-71(67(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(59(79)65(63)88-54(74)42-35-26-21-17-15-12-9-2)90-62-48(6)83-69-60(80)64(62)87-53(73)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-70-66(92-69)57(77)56(76)46(4)81-70/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+/m1/s1

> <INCHI_KEY>
JLXLNASMFJDARQ-FEBORDJLSA-N

> <FORMULA>
C71H116O21

> <MOLECULAR_WEIGHT>
1305.688

> <EXACT_MASS>
1304.800910755

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
208

> <JCHEM_AVERAGE_POLARIZABILITY>
147.5793375674429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
15.068944532

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.381536017174817

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.916268695973383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479403269223

> <JCHEM_POLAR_SURFACE_AREA>
280.18999999999994

> <JCHEM_REFRACTIVITY>
339.47980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-6-{[(2S,3S,4S,5R,6S)-4-(decanoyloxy)-5-hydroxy-2-methyl-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}oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(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       2.686  -0.043   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.230   0.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      10.669  -1.540   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.334  -3.850   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
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   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22   29   30                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19                                                       
CONECT   29   21                                                            
CONECT   30   21   31                                                       
CONECT   31   30   32   33   96                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35    2                                                       
CONECT   37   35                                                            
CONECT   38   35   39   94                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   92                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   79                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   67                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   65                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   64                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   52                                                            
CONECT   65   50   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   46   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   78                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   72                                                       
CONECT   78   69                                                            
CONECT   79   44   80   92                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   91                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89                                                            
CONECT   91   81                                                            
CONECT   92   79   40   93                                                  
CONECT   93   92                                                            
CONECT   94   38   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   31                                                       
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₁H₁₁₆O₂₁

Average Mass

1305.6880 Da

Monoisotopic Mass

1304.80091 Da

IUPAC Name

(2S,3R,4R,5R,6S)-6-{[(2S,3S,4S,5R,6S)-4-(decanoyloxy)-5-hydroxy-2-methyl-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}oxan-3-yl]oxy}-4-hydroxy-2-methyl-5-{[(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](O)[C@H]4OC(=O)\C=C\C4=CC=CC=C4)[C@@H](OC(=O)CCCCCCCCC)[C@H]3O)[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/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)84-71(67(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(59(79)65(63)88-54(74)42-35-26-21-17-15-12-9-2)90-62-48(6)83-69-60(80)64(62)87-53(73)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-70-66(92-69)57(77)56(76)46(4)81-70/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+/m1/s1

InChI Key

JLXLNASMFJDARQ-FEBORDJLSA-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

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	6.55	ALOGPS
logP	15.07	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	280.19 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	339.48 m³·mol⁻¹	ChemAxon
Polarizability	147.58 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Not Available

Showing NP-Card for Ipomotaoside D (NP0086465)

MOL for NP0086465 (Ipomotaoside D)

3D MOL for NP0086465 (Ipomotaoside D)

3D SDF for NP0086465 (Ipomotaoside D)

3D-SDF for NP0086465 (Ipomotaoside D)

PDB for NP0086465 (Ipomotaoside D)

3D PDB for NP0086465 (Ipomotaoside D)

SMILES for NP0086465 (Ipomotaoside D)

INCHI for NP0086465 (Ipomotaoside D)

Structure for NP0086465 (Ipomotaoside D)

3D Structure for NP0086465 (Ipomotaoside D)