NP-MRD: Showing NP-Card for 6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0233617)

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Record Information

Version

2.0

Created at

2022-09-06 15:17:07 UTC

Updated at

2022-09-06 15:17:07 UTC

NP-MRD ID

NP0233617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

4-[(6-{[(6-Carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxane-2-carboxylic acid 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. 6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is found in Rhizobium leguminosarum. Based on a literature review very few articles have been published on 4-[(6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217172D          

 50 53  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  8 54  1  0
  8 55  1  0
  6 53  1  1
  4 52  1  1
 49 91  1  6
 50 92  1  0
 47 89  1  6
 48 90  1  0
 45 87  1  1
 46 88  1  0
  3 51  1  0
 32 75  1  1
 34 76  1  1
 36 77  1  1
 37 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  1
 40 82  1  0
 41 83  1  1
 42 84  1  0
 43 85  1  6
 44 86  1  0
 30 73  1  6
 31 74  1  0
 28 71  1  6
 29 72  1  0
 26 69  1  1
 27 70  1  0
 19 62  1  0
M  END


  Mrv1652309062217172D          

 50 53  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -7.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -7.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -8.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -7.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  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
 12 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 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
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C1OC(O)(CC(OC2OC(COC3OC(C(O)C(O)C3O)C(O)=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O24/c27-2-5(29)18-10(31)6(1-26(43,50-18)25(41)42)45-23-17(38)14(35)19(48-24-16(37)11(32)9(30)7(3-28)46-24)8(47-23)4-44-22-15(36)12(33)13(34)20(49-22)21(39)40/h5-20,22-24,27-38,43H,1-4H2,(H,39,40)(H,41,42)

> <INCHI_KEY>
DCFCAEIDMVHRAK-UHFFFAOYSA-N

> <FORMULA>
C26H42O24

> <MOLECULAR_WEIGHT>
738.598

> <EXACT_MASS>
738.206602232

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.94111791053254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-7.637799782333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.255925532348375

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6107185045686263

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731980567685249

> <JCHEM_POLAR_SURFACE_AREA>
402.20000000000005

> <JCHEM_REFRACTIVITY>
143.82490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <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       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.860 -13.183   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.850 -14.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.377 -16.345   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.840 -13.718   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   13   27                                                  
CONECT   27   26                                                            
CONECT   28   11   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    4   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
4-[(6-{[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]methyl}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₄₂O₂₄

Average Mass

738.5980 Da

Monoisotopic Mass

738.20660 Da

IUPAC Name

6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C1OC(O)(CC(OC2OC(COC3OC(C(O)C(O)C3O)C(O)=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O)C(O)=O

InChI Identifier

InChI=1S/C26H42O24/c27-2-5(29)18-10(31)6(1-26(43,50-18)25(41)42)45-23-17(38)14(35)19(48-24-16(37)11(32)9(30)7(3-28)46-24)8(47-23)4-44-22-15(36)12(33)13(34)20(49-22)21(39)40/h5-20,22-24,27-38,43H,1-4H2,(H,39,40)(H,41,42)

InChI Key

DCFCAEIDMVHRAK-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
Rhizobium leguminosarum	LOTUS Database	35616633

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
C-glucuronide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Oxane
Fatty acyl
Hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Pyran
Secondary alcohol
Hemiacetal
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Polyol
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
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	-7.6	ChemAxon
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	402.2 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.82 m³·mol⁻¹	ChemAxon
Polarizability	66.94 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

162890891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0233617)

MOL for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0233617 (6-[(6-{[2-carboxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)