NP-MRD: Showing NP-Card for Mogroside IV-A (NP0071504)

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Record Information

Version

2.0

Created at

2022-04-28 16:52:48 UTC

Updated at

2022-04-28 16:52:48 UTC

NP-MRD ID

NP0071504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mogroside IV-A

Description

Mogroside IV-A belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Mogroside IV-A is found in Siraitia grosvenori and Siraitia grosvenorii. Based on a literature review very few articles have been published on Mogroside IV-A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218522D          

 78 85  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282218522D          

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    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481    3.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163    4.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6041    3.8565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0723    4.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3526    5.2631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1647    5.4083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    6.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    5.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    4.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  1  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  6  0  0  0
 31 34  1  1  0  0  0
 30 35  1  6  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  1  0  0  0
 44 45  1  0  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 39 48  1  6  0  0  0
 18 49  1  6  0  0  0
 14 50  1  6  0  0  0
 13 51  1  1  0  0  0
 11 52  1  6  0  0  0
  8 53  1  1  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  2 56  1  1  0  0  0
 57 56  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 57 62  1  0  0  0  0
 61 63  1  6  0  0  0
 63 64  1  0  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 65 70  1  0  0  0  0
 69 71  1  1  0  0  0
 71 72  1  0  0  0  0
 68 73  1  6  0  0  0
 67 74  1  1  0  0  0
 66 75  1  6  0  0  0
 60 76  1  1  0  0  0
 59 77  1  6  0  0  0
 58 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0071504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C54H92O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/m1/s1

> <INCHI_KEY>
OKGRRPCHOJYNKX-APMSXLJSSA-N

> <FORMULA>
C54H92O24

> <MOLECULAR_WEIGHT>
1125.306

> <EXACT_MASS>
1124.597853842

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
119.6320291500106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3R,6R)-2-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-2.7042621146666646

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096582481477016

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677392321002863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
397.52000000000004

> <JCHEM_REFRACTIVITY>
268.3276

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(3R,6R)-2-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.172  -0.268   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.025  -1.428   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.179   0.578   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.963  -3.490   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.069  -1.853   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.595  -1.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.540  -2.858   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.960  -4.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.434  -4.496   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.854  -5.922   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -7.905  -5.501   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.066  -2.648   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.175  -0.216   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.701  -0.005   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.281   1.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.807   1.632   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.387   3.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.442   4.274   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.916   4.063   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.336   2.637   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.971   5.279   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.551   6.706   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -11.022   5.700   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -12.912   3.269   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -11.752   0.416   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      11.103   6.292   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.110   7.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.602   8.376   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.125   9.824   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.641  10.096   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      10.634   8.918   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.164  11.544   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       9.171  12.721   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       7.132  11.002   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.086   8.105   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.071   5.750   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   56                                                  
CONECT    3    2    4   54   55                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   11   53                                             
CONECT    9    8    4   10                                                  
CONECT   10    9    1                                                       
CONECT   11    8   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17   51                                             
CONECT   14   13    7   15   50                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   39                                                            
CONECT   49   18                                                            
CONECT   50   14                                                            
CONECT   51   13                                                            
CONECT   52   11                                                            
CONECT   53    8                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    2   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   78                                                  
CONECT   59   58   60   77                                                  
CONECT   60   59   61   76                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   75                                                  
CONECT   67   66   68   74                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69   65                                                       
CONECT   71   69   72                                                       
CONECT   72   71                                                            
CONECT   73   68                                                            
CONECT   74   67                                                            
CONECT   75   66                                                            
CONECT   76   60                                                            
CONECT   77   59                                                            
CONECT   78   58                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₂O₂₄

Average Mass

1125.3060 Da

Monoisotopic Mass

1124.59785 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(3R,6R)-2-hydroxy-6-[(1R,2R,5S,10S,11S,14R,15R,17R)-17-hydroxy-1,6,6,11,15-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptan-3-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C

InChI Identifier

InChI=1S/C54H92O24/c1-22(9-13-33(51(4,5)70)78-49-45(69)41(65)37(61)29(76-49)21-72-47-43(67)39(63)35(59)27(19-56)74-47)23-15-16-52(6)30-12-10-24-25(54(30,8)31(57)17-53(23,52)7)11-14-32(50(24,2)3)77-48-44(68)40(64)36(60)28(75-48)20-71-46-42(66)38(62)34(58)26(18-55)73-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,52+,53-,54+/m1/s1

InChI Key

OKGRRPCHOJYNKX-APMSXLJSSA-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
Siraitia grosvenori	Plant	KNApSAcK
Siraitia grosvenorii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	-0.37	ALOGPS
logP	-2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	397.52 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	268.33 m³·mol⁻¹	ChemAxon
Polarizability	119.63 Å³	ChemAxon
Number of Rings	8	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

C00030779

Chemspider ID

62811629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101207514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mogroside IV-A (NP0071504)

MOL for NP0071504 (Mogroside IV-A)

3D MOL for NP0071504 (Mogroside IV-A)

3D SDF for NP0071504 (Mogroside IV-A)

3D-SDF for NP0071504 (Mogroside IV-A)

PDB for NP0071504 (Mogroside IV-A)

3D PDB for NP0071504 (Mogroside IV-A)

SMILES for NP0071504 (Mogroside IV-A)

INCHI for NP0071504 (Mogroside IV-A)

Structure for NP0071504 (Mogroside IV-A)

3D Structure for NP0071504 (Mogroside IV-A)