NP-MRD: Showing NP-Card for Batataoside V (NP0085243)

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Record Information

Version

2.0

Created at

2022-04-29 05:49:25 UTC

Updated at

2022-04-29 05:49:25 UTC

NP-MRD ID

NP0085243

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Batataoside V

Description

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-6-methyl-3-[(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 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. Batataoside V 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,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-6-methyl-3-[(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 dodecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207492D          

106112  0  0  1  0            999 V2000
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   -6.2354    3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
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M  END

     RDKit          3D

228234  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207492D          

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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  1  0  0  0
 82 86  1  1  0  0  0
 81 87  1  1  0  0  0
 80 88  1  1  0  0  0
 80 89  1  0  0  0  0
 84 89  1  0  0  0  0
 89 90  1  1  0  0  0
 89 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  1  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 92 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
104105  1  0  0  0  0
105106  1  0  0  0  0
  2106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085243

> <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)CCCCCCCCC)[C@@H](O)[C@H]4OC(=O)\C=C\C4=CC=CC=C4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCCCCCCCC)[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/C77H126O25/c1-9-12-15-17-19-20-24-28-37-44-56(80)98-72-71(102-73-62(86)60(84)58(82)47(4)89-73)67(100-76-70(97-57(81)46-45-52-38-32-30-33-39-52)63(87)65(49(6)92-76)95-54(78)42-35-27-22-18-16-13-10-2)51(8)93-77(72)99-66-50(7)91-74-64(88)68(66)96-55(79)43-36-29-25-21-23-26-34-41-53(40-31-14-11-3)94-75-69(101-74)61(85)59(83)48(5)90-75/h30,32-33,38-39,45-51,53,58-77,82-88H,9-29,31,34-37,40-44H2,1-8H3/b46-45+/t47-,48+,49-,50-,51-,53-,58-,59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-/m0/s1

> <INCHI_KEY>
YYZQLSKDOHGBGT-POUBYPBYSA-N

> <FORMULA>
C77H126O25

> <MOLECULAR_WEIGHT>
1451.83

> <EXACT_MASS>
1450.858819557

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
228

> <JCHEM_AVERAGE_POLARIZABILITY>
162.85209605369585

> <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,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-6-methyl-3-{[(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 dodecanoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
14.345018852999994

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324338223466956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.869146619272733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
339.11000000000007

> <JCHEM_REFRACTIVITY>
370.3493999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-6-methyl-3-{[(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 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     -11.686  12.361   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -10.189  12.723   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.343  11.436   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.306  10.234   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -8.853   9.723   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0     -10.306   8.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.639   7.924   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -12.973   8.694   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -11.639   6.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.972   7.924   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.972   6.384   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.306   5.614   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.306   4.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.639   3.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.638   5.614   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.638   4.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.972   3.304   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.972   1.764   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.306   0.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.306  -0.546   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.639  -1.316   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.973  -0.546   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.973   0.994   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -11.639   1.764   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -14.307   1.764   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -14.307  -1.316   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.640  -0.546   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.974  -1.316   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -18.308  -0.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -19.641  -1.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -20.975  -0.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -22.309  -1.316   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -23.642  -0.546   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -24.976  -1.316   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -24.976  -2.856   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -23.642  -3.626   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -15.640   0.994   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.639  -2.856   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.972  -1.316   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.972  -2.856   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.638  -3.626   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.638  -5.166   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.305  -5.936   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.971  -5.166   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.637  -5.936   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.637  -7.476   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.971  -8.246   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.305  -7.476   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.306  -3.626   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.305   3.304   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.305   1.764   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.638   0.994   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.638  -0.546   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.305  -1.316   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.971  -0.546   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.971   0.994   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.637   1.764   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.637  -1.316   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -6.305  -2.856   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -8.265  -1.953   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -6.305   6.384   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.971   5.614   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.637   6.384   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.304   5.614   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.970   6.384   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.364   5.614   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.697   6.384   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.031   5.614   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.365   6.384   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.698   5.614   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.032   6.384   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.366   5.614   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.700   6.384   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -4.971   4.074   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -11.746  10.777   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -12.199  12.250   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -13.341  10.234   0.000  0.00  0.00           C+0
HETATM   78  H   UNK     0     -14.642   9.409   0.000  0.00  0.00           H+0
HETATM   79  O   UNK     0     -14.544  11.196   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0     -15.978  10.636   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -16.211   9.114   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -17.645   8.554   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -18.847   9.516   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -19.002  11.565   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0     -20.282   8.957   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -17.878   7.032   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -15.009   8.151   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0     -15.746  12.159   0.000  0.00  0.00           H+0
HETATM   89  C   UNK     0     -17.180  11.599   0.000  0.00  0.00           C+0
HETATM   90  H   UNK     0     -17.479  13.109   0.000  0.00  0.00           H+0
HETATM   91  O   UNK     0     -18.615  11.039   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0     -19.817  12.001   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -21.252  11.441   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -22.454  12.404   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -23.889  11.844   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -25.091  12.807   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -26.525  12.247   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -19.585  13.524   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -18.150  14.084   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -17.918  15.606   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -16.483  16.166   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -15.281  15.203   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -13.846  15.763   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -12.644  14.801   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -11.209  15.360   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -10.007  14.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  106                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   75                                             
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   77                                                       
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   61                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   38                                                  
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   37                                                  
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                                                            
CONECT   37   27                                                            
CONECT   38   21                                                            
CONECT   39   20   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   40                                                            
CONECT   50   16   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   15   62                                                       
CONECT   62   61   63   74                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   62                                                            
CONECT   75    4   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75    8   78   79                                             
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   88   89                                             
CONECT   81   80   82   87                                                  
CONECT   82   81   83   86                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83   89                                                       
CONECT   85   83                                                            
CONECT   86   82                                                            
CONECT   87   81                                                            
CONECT   88   80                                                            
CONECT   89   80   84   90   91                                             
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93   98                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96                                                            
CONECT   98   92   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105    2                                                       
MASTER        0    0    0    0    0    0    0    0  106    0  224    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-6-methyl-3-[(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 dodecanoic acid	Generator

Chemical Formula

C₇₇H₁₂₆O₂₅

Average Mass

1451.8300 Da

Monoisotopic Mass

1450.85882 Da

IUPAC Name

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4R,5R,6S)-5-(decanoyloxy)-4-hydroxy-6-methyl-3-{[(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 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)CCCCCCCCC)[C@@H](O)[C@H]4OC(=O)\C=C\C4=CC=CC=C4)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3OC(=O)CCCCCCCCCCC)[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/C77H126O25/c1-9-12-15-17-19-20-24-28-37-44-56(80)98-72-71(102-73-62(86)60(84)58(82)47(4)89-73)67(100-76-70(97-57(81)46-45-52-38-32-30-33-39-52)63(87)65(49(6)92-76)95-54(78)42-35-27-22-18-16-13-10-2)51(8)93-77(72)99-66-50(7)91-74-64(88)68(66)96-55(79)43-36-29-25-21-23-26-34-41-53(40-31-14-11-3)94-75-69(101-74)61(85)59(83)48(5)90-75/h30,32-33,38-39,45-51,53,58-77,82-88H,9-29,31,34-37,40-44H2,1-8H3/b46-45+/t47-,48+,49-,50-,51-,53-,58-,59-,60+,61-,62+,63+,64+,65-,66-,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-/m0/s1

InChI Key

YYZQLSKDOHGBGT-POUBYPBYSA-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	5.78	ALOGPS
logP	14.35	ChemAxon
logS	-5.1	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	36	ChemAxon
Refractivity	370.35 m³·mol⁻¹	ChemAxon
Polarizability	162.85 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

C00055032

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

25156351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Batataoside V (NP0085243)

MOL for NP0085243 (Batataoside V)

3D MOL for NP0085243 (Batataoside V)

3D SDF for NP0085243 (Batataoside V)

3D-SDF for NP0085243 (Batataoside V)

PDB for NP0085243 (Batataoside V)

3D PDB for NP0085243 (Batataoside V)

SMILES for NP0085243 (Batataoside V)

INCHI for NP0085243 (Batataoside V)

Structure for NP0085243 (Batataoside V)

3D Structure for NP0085243 (Batataoside V)