NP-MRD: Showing NP-Card for alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose (NP0338062)

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Record Information

Version

2.0

Created at

2024-09-11 13:40:15 UTC

Updated at

2024-09-11 13:40:15 UTC

NP-MRD ID

NP0338062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose

Description

Alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose 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. Based on a literature review very few articles have been published on alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316122D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   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    7.4250    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   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
   -0.7145    2.0625    0.0000 C   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   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
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  4  1  0  0  0  0
 31 16  1  0  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33  6  1  0  0  0  0
 33 18  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END


  Mrv2104 05262316122D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   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    7.4250    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   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
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   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
   -0.7145    2.0625    0.0000 C   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
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   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
   -2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 16  1  0  0  0  0
 30  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  4  1  0  0  0  0
 31 16  1  0  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33  6  1  0  0  0  0
 33 18  1  0  0  0  0
 34 15  1  0  0  0  0
 34 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338062

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C18H32O16/c19-1-4-8(22)12(26)15(16(29)31-4)34-18-14(28)11(25)9(23)6(33-18)3-30-17-13(27)10(24)7(21)5(2-20)32-17/h4-29H,1-3H2

> <INCHI_KEY>
XSGDQAKVXQNLMJ-UHFFFAOYNA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.438

> <EXACT_MASS>
504.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.92224416822055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-6.474210509333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.953894555799918

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.227551686709216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486656098933463

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
100.75000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335  13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    4   19                                                       
CONECT    2    5   20                                                       
CONECT    3    6   30                                                       
CONECT    4    1    8   31                                                  
CONECT    5    2    7   32                                                  
CONECT    6    3    9   33                                                  
CONECT    7    5   10   21                                                  
CONECT    8    4   12   22                                                  
CONECT    9    6   11   23                                                  
CONECT   10    7   13   24                                                  
CONECT   11    9   14   25                                                  
CONECT   12    8   15   26                                                  
CONECT   13   10   17   27                                                  
CONECT   14   11   18   28                                                  
CONECT   15   12   16   34                                                  
CONECT   16   15   29   31                                                  
CONECT   17   13   30   32                                                  
CONECT   18   14   33   34                                                  
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   16                                                            
CONECT   30    3   17                                                       
CONECT   31    4   16                                                       
CONECT   32    5   17                                                       
CONECT   33    6   18                                                       
CONECT   34   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
a-D-Glucopyranosyl-(1->6)-a-D-glucopyranosyl-(1->2)-D-glucose	Generator
Α-D-glucopyranosyl-(1->6)-α-D-glucopyranosyl-(1->2)-D-glucose	Generator

Chemical Formula

C₁₈H₃₂O₁₆

Average Mass

504.4380 Da

Monoisotopic Mass

504.16903 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(O)C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1/C18H32O16/c19-1-4-8(22)12(26)15(16(29)31-4)34-18-14(28)11(25)9(23)6(33-18)3-30-17-13(27)10(24)7(21)5(2-20)32-17/h4-29H,1-3H2

InChI Key

XSGDQAKVXQNLMJ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
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	-6.5	ChemAxon
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.75 m³·mol⁻¹	ChemAxon
Polarizability	46.92 Å³	ChemAxon
Number of Rings	3	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

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References

General References

Showing NP-Card for alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose (NP0338062)

MOL for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

3D MOL for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

3D SDF for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

3D-SDF for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

PDB for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

3D PDB for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

SMILES for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

INCHI for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

Structure for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)

3D Structure for NP0338062 (alpha-D-Glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->2)-D-glucose)