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Showing NP-Card for 4-O-beta-D-Galactopyranosyl-D-xylose (NP0337916)

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Record Information
Version2.0
Created at2024-09-11 13:01:44 UTC
Updated at2024-09-11 13:01:44 UTC
NP-MRD IDNP0337916
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-O-beta-D-Galactopyranosyl-D-xylose
Description4-O-beta-D-Galactopyranosyl-D-xylose belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-O-beta-D-Galactopyranosyl-D-xylose was first documented in 1992 (PMID: 1516083). Based on a literature review very few articles have been published on 4-O-beta-D-Galactopyranosyl-D-xylose.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)


  Mrv2104 05262315332D          

 21 22  0  0  0  0            999 V2000
    0.9433    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    4.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2288    3.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    3.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6577    3.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6577    4.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3722    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    4.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6097    5.9360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0222    6.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6097    7.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0222    8.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    5.2215    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
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
 10 11  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
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
  6 21  1  1  0  0  0
M  END
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3D MOL for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)

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3D SDF for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)

  Mrv2104 05262315332D          

 21 22  0  0  0  0            999 V2000
    0.9433    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2288    4.8090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2288    3.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9433    3.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6577    3.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6577    4.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3722    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    4.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.3649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6097    5.9360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0222    6.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6097    7.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0222    8.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    5.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    5.2215    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
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
 10 11  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
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
  6 21  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0337916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/s2

> <INCHI_KEY>
VCTBNHVCBSUQPG-SVLAIRNXNA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.271

> <EXACT_MASS>
312.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.31712414484449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-4.073039921666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177598478699391

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.262388018006193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639006674

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
62.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)
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PDB for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)
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       1.761   9.747   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.427   8.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.427   7.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.761   6.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.094   7.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.094   8.977   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.428   6.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.761   5.127   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.907   6.667   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.907   9.747   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.240   8.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.198  13.748   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.428  12.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198  11.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.738  11.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.508  12.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.738  13.748   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.508  15.082   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.048  12.414   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.508   9.747   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.428   9.747   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   21                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14    6                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)
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SMILES for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
Download
INCHI for NP0337916 (4-O-beta-D-Galactopyranosyl-D-xylose)
InChI=1/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/s2
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View in JSmol
Synonyms
ValueSource
4-O-b-D-Galactopyranosyl-D-xyloseGenerator
4-O-Β-D-galactopyranosyl-D-xyloseGenerator
Chemical FormulaC11H20O10
Average Mass312.2710 Da
Monoisotopic Mass312.10565 Da
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4R,5R,6S)-4,5,6-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](O[C@@H]2CO[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1/C11H20O10/c12-1-3-5(13)7(15)9(17)11(20-3)21-4-2-19-10(18)8(16)6(4)14/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11+/s2
InChI KeyVCTBNHVCBSUQPG-SVLAIRNXNA-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-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentO-glycosyl compounds  
Alternative Parents
Substituents
  • O-glycosyl compound
    • 

  • Disaccharide
    • 

  • Oxane
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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-4.1ChemAxon
pKa (Strongest Acidic)11.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.37 m³·mol⁻¹ChemAxon
Polarizability28.32 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
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 References
  1. Rivera-Sagredo A, Fernandez-Mayoralas A, Jimenez-Barbero J, Martin-Lomas M, Villanueva D, Aragon JJ: 4-O-beta-D-galactopyranosyl-D-xylose: a new synthesis and application to the evaluation of intestinal lactase. Carbohydr Res. 1992 Apr 10;228(1):129-35. doi: 10.1016/s0008-6215(00)90554-8. [PubMed:1516083  ]