NP-MRD: Showing NP-Card for 2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0237658)

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Record Information

Version

1.0

Created at

2022-09-06 20:52:11 UTC

Updated at

2022-09-06 20:52:12 UTC

NP-MRD ID

NP0237658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[(6-{[(6-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. 2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Tribulus terrestris. Based on a literature review very few articles have been published on 2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222522D          

 49 52  0  0  0  0            999 V2000
    7.2969   10.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   10.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    9.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    8.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    8.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    6.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    5.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    3.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0045    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 42  1  0  0  0  0
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M  END

     RDKit          3D

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 38 39  1  0
 38 40  1  0
 40 41  1  0
 14 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
  5 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48  3  1  0
 44  9  1  0
 40 18  1  0
 36 27  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  1
  6 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  6
 11 58  1  6
 12 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 15 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  1
 20 68  1  6
 21 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  6
 24 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 29 78  1  6
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  1
 33 83  1  0
 34 84  1  6
 35 85  1  0
 36 86  1  1
 37 87  1  0
 38 88  1  1
 39 89  1  0
 40 90  1  1
 41 91  1  0
 42 92  1  6
 43 93  1  0
 44 94  1  1
 45 95  1  0
 46 96  1  6
 47 97  1  0
 48 98  1  1
 49 99  1  0
M  END


  Mrv1652309062222522D          

 49 52  0  0  0  0            999 V2000
    7.2969   10.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519   10.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    9.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    8.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    8.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    7.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    6.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    5.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    3.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115    3.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    3.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    3.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    1.1186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    2.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    3.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    3.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    3.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455    3.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    4.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    4.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0316    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    4.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    4.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3016    5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467    6.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    8.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438    7.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6408    8.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   10.3880    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OC2OC(CO)C(COCC3OC(CO)C(COCC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O21/c29-1-12-10(5-43-8-17-22(38)24(40)20(36)14(3-31)46-17)18(34)21(37)16(45-12)7-44-6-11-13(2-30)47-27(25(41)19(11)35)49-28(9-33)26(42)23(39)15(4-32)48-28/h10-27,29-42H,1-9H2

> <INCHI_KEY>
DZROQNTZRUIEPM-UHFFFAOYSA-N

> <FORMULA>
C28H50O21

> <MOLECULAR_WEIGHT>
722.687

> <EXACT_MASS>
722.28445863

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.20293126334818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-8.614690706333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.306481083193578

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.820350282634536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558260467860817

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
153.24030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      13.621  20.215   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.097  18.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.066  17.606   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.542  16.142   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.512  14.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.988  13.532   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.957  12.388   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.433  10.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.403   9.779   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.879   8.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.385   7.994   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.861   6.529   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      10.848   7.170   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.342   7.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.311   6.346   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.805   6.666   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.774   5.521   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.268   5.842   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.238   4.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.714   3.232   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.683   2.088   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.731   5.017   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.255   6.482   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.251   6.802   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.281   5.658   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.312   6.802   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.818   6.482   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.035   4.752   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.511   3.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.394   2.042   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.233   0.635   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.051   3.288   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.957   2.042   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.527   4.752   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.992   5.228   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.286   7.626   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.810   9.091   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.792   7.306   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.823   8.451   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.866   8.955   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.360   9.275   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.896  10.099   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.420  11.564   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.005  15.317   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.975  14.173   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.530  16.782   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.023  17.102   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.560  17.926   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.084  19.391   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28   34                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   18   39                                                  
CONECT   39   38                                                            
CONECT   40   14   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    9   43                                                  
CONECT   43   42                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀O₂₁

Average Mass

722.6870 Da

Monoisotopic Mass

722.28446 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OC2OC(CO)C(COCC3OC(CO)C(COCC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C28H50O21/c29-1-12-10(5-43-8-17-22(38)24(40)20(36)14(3-31)46-17)18(34)21(37)16(45-12)7-44-6-11-13(2-30)47-27(25(41)19(11)35)49-28(9-33)26(42)23(39)15(4-32)48-28/h10-27,29-42H,1-9H2

InChI Key

DZROQNTZRUIEPM-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Tribulus terrestris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-8.6	ChemAxon
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	153.24 m³·mol⁻¹	ChemAxon
Polarizability	71.2 Å³	ChemAxon
Number of Rings	4	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

162944335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0237658)

MOL for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0237658 (2-{[(6-{[(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)methoxy]methyl}-6-(hydroxymethyl)oxane-3,4,5-triol)