NP-MRD: Showing NP-Card for (-)-murucin 2 (NP0078615)

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Record Information

Version

1.0

Created at

2022-04-28 23:39:35 UTC

Updated at

2022-04-28 23:39:35 UTC

NP-MRD ID

NP0078615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-murucin 2

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201392D          

 86 91  0  0  1  0            999 V2000
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M  END

     RDKit          3D

192197  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292201392D          

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    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0078615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H106O25/c1-8-11-13-14-15-16-19-22-26-30-40(64)81-54-48(72)52(84-61-56(47(71)50(34(5)75-61)80-39(63)10-3)85-57-46(70)44(68)43(67)38(32-62)79-57)35(6)76-59(54)83-51-36(7)77-60-55(49(51)73)82-41(65)31-27-23-20-17-18-21-25-29-37(28-24-12-9-2)78-58-53(86-60)45(69)42(66)33(4)74-58/h33-38,42-62,66-73H,8-32H2,1-7H3/t33-,34+,35+,36+,37+,38-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61+/m1/s1

> <INCHI_KEY>
RYIDWTWUNMIANO-OOXZEXOVSA-N

> <FORMULA>
C61H106O25

> <MOLECULAR_WEIGHT>
1239.494

> <EXACT_MASS>
1238.702318913

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
135.45666200108445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
7.152237513333335

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.39457372630574

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.945779644311546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405917793

> <JCHEM_POLAR_SURFACE_AREA>
353.27

> <JCHEM_REFRACTIVITY>
300.11840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-4-hydroxy-5-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}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  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334  17.710   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  17.710   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668  23.870   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
CONECT    1    2   19                                                       
CONECT    2    1    3                                                       
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    1                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34   86                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   12   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   72                                                  
CONECT   40   39   41   71                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   70                                                  
CONECT   49   48   50   65                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57   53                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   54                                                            
CONECT   64   50                                                            
CONECT   65   49   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70   48                                                            
CONECT   71   40                                                            
CONECT   72   39   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   33                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5R,6S)-4-Hydroxy-5-{[(2S,3R,4R,5R,6S)-4-hydroxy-6-methyl-5-(propanoyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0,]hexacosan-6-yl]oxy}oxan-3-yl dodecanoic acid	Generator

Chemical Formula

C₆₁H₁₀₆O₂₅

Average Mass

1239.4940 Da

Monoisotopic Mass

1238.70232 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](C)O[C@H]1O[C@H]1[C@H](C)O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]2[C@@H]1O

InChI Identifier

InChI=1S/C61H106O25/c1-8-11-13-14-15-16-19-22-26-30-40(64)81-54-48(72)52(84-61-56(47(71)50(34(5)75-61)80-39(63)10-3)85-57-46(70)44(68)43(67)38(32-62)79-57)35(6)76-59(54)83-51-36(7)77-60-55(49(51)73)82-41(65)31-27-23-20-17-18-21-25-29-37(28-24-12-9-2)78-58-53(86-60)45(69)42(66)33(4)74-58/h33-38,42-62,66-73H,8-32H2,1-7H3/t33-,34+,35+,36+,37+,38-,42-,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61+/m1/s1

InChI Key

RYIDWTWUNMIANO-OOXZEXOVSA-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 murucoides	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
Macrolide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.42	ALOGPS
logP	7.15	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.27 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	300.12 m³·mol⁻¹	ChemAxon
Polarizability	135.46 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

162962947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-murucin 2 (NP0078615)

MOL for NP0078615 ((-)-murucin 2)

3D MOL for NP0078615 ((-)-murucin 2)

3D SDF for NP0078615 ((-)-murucin 2)

3D-SDF for NP0078615 ((-)-murucin 2)

PDB for NP0078615 ((-)-murucin 2)

3D PDB for NP0078615 ((-)-murucin 2)

SMILES for NP0078615 ((-)-murucin 2)

INCHI for NP0078615 ((-)-murucin 2)

Structure for NP0078615 ((-)-murucin 2)

3D Structure for NP0078615 ((-)-murucin 2)