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Showing NP-Card for 4-O-alpha-D-Galactopyranuronosyl-D-galactose (NP0336693)

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Record Information
Version2.0
Created at2024-09-11 07:26:30 UTC
Updated at2024-09-11 07:26:31 UTC
NP-MRD IDNP0336693
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-O-alpha-D-Galactopyranuronosyl-D-galactose
Description4-O-alpha-D-Galactopyranuronosyl-D-galactose belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 4-O-alpha-D-Galactopyranuronosyl-D-galactose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)


  Mrv2104 05262309582D          

 24 25  0  0  0  0            999 V2000
   -2.2053   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  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
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)

Download
3D SDF for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)

  Mrv2104 05262309582D          

 24 25  0  0  0  0            999 V2000
   -2.2053   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -3.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -4.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.6966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9197   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -4.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908   -3.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -3.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -3.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618   -1.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  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
 12 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)

> <INCHI_KEY>
KJBWXIYXECDDOT-UHFFFAOYNA-N

> <FORMULA>
C12H20O12

> <MOLECULAR_WEIGHT>
356.28

> <EXACT_MASS>
356.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.30418529020573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.383100325666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.256431706351648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2101111964566162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685322384820347

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)
Download
PDB for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)
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  O   UNK     0      -4.117  -1.067   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.449  -1.067   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.783  -1.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.783  -3.377   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.449  -4.147   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.886  -5.687   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.552  -6.457   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.552  -7.997   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.218  -8.767   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.219  -3.377   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.886  -4.147   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.552  -3.377   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.552  -1.837   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.450  -6.457   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.117  -5.687   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.117  -4.147   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.450  -3.377   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.783  -7.997   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.783  -6.457   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.449  -5.687   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.115  -6.457   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.218  -5.687   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.218  -4.147   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.115  -3.377   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4   20                                                       
CONECT    6    7   11                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    6   10   12                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   19                                                  
CONECT   16    4   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   15   18   20                                                  
CONECT   20    5   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    7   21   23                                                  
CONECT   23   12   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)
Download
SMILES for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)
OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O
Download
INCHI for NP0336693 (4-O-alpha-D-Galactopyranuronosyl-D-galactose)
InChI=1/C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)
Download
View in JSmol
Synonyms
ValueSource
4-O-a-D-Galactopyranuronosyl-D-galactoseGenerator
4-O-Α-D-galactopyranuronosyl-D-galactoseGenerator
Chemical FormulaC12H20O12
Average Mass356.2800 Da
Monoisotopic Mass356.09548 Da
IUPAC Name3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1/C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)
InChI KeyKJBWXIYXECDDOT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentO-glucuronides  
Alternative Parents
Substituents
  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.4ChemAxon
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.2 m³·mol⁻¹ChemAxon
Polarizability31.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available