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Showing NP-Card for beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose (NP0337019)

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Record Information
Version2.0
Created at2024-09-11 08:54:57 UTC
Updated at2024-09-11 08:54:57 UTC
NP-MRD IDNP0337019
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose
DescriptionBeta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose 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 beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)


  Mrv2104 05262311272D          

 28 30  0  0  0  0            999 V2000
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
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 25 14  1  0  0  0  0
 26  6  1  0  0  0  0
 26 15  1  0  0  0  0
 27 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
Download

3D MOL for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)

Download
3D SDF for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)

  Mrv2104 05262311272D          

 28 30  0  0  0  0            999 V2000
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -2.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -3.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -4.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -6.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -5.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  1  1  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24  3  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  6  1  0  0  0  0
 26 15  1  0  0  0  0
 27 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)COC(O)C2O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H26O13/c16-1-6-12(28-14-8(20)7(19)4(17)2-25-14)10(22)15(26-6)27-11-5(18)3-24-13(23)9(11)21/h4-23H,1-3H2

> <INCHI_KEY>
FASIISXZAJLLSP-UHFFFAOYNA-N

> <FORMULA>
C15H26O13

> <MOLECULAR_WEIGHT>
414.36

> <EXACT_MASS>
414.137340897

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77407855685507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.583205683333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.016544827552936

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.234779153177511

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981438116980625

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
82.86250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)
Download
PDB for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)
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       6.712  -2.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.110  -8.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.484  -7.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.247  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.047  -8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.755  -3.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.952  -7.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.673  -9.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231  -4.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.856  -3.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.389  -6.248   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.515  -8.418   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.291  -2.739   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.768 -11.231   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.205 -10.146   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.771  -4.680   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.326  -5.926   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6   16                                                       
CONECT    2    4   25                                                       
CONECT    3    5   24                                                       
CONECT    4    2    7   17                                                  
CONECT    5    3   11   18                                                  
CONECT    6    1   12   26                                                  
CONECT    7    4    8   19                                                  
CONECT    8    7   14   20                                                  
CONECT    9   11   13   21                                                  
CONECT   10   12   15   22                                                  
CONECT   11    5    9   27                                                  
CONECT   12    6   10   28                                                  
CONECT   13    9   23   24                                                  
CONECT   14    8   25   28                                                  
CONECT   15   10   26   27                                                  
CONECT   16    1                                                            
CONECT   17    4                                                            
CONECT   18    5                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   13                                                            
CONECT   24    3   13                                                       
CONECT   25    2   14                                                       
CONECT   26    6   15                                                       
CONECT   27   11   15                                                       
CONECT   28   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

Download
3D PDB for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)
Download
SMILES for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)
OCC1OC(OC2C(O)COC(O)C2O)C(O)C1OC1OCC(O)C(O)C1O
Download
INCHI for NP0337019 (beta-D-Xylopyranosyl-(1->3)-alpha-L-arabinofuranosyl-(1->3)-L-arabinose)
InChI=1/C15H26O13/c16-1-6-12(28-14-8(20)7(19)4(17)2-25-14)10(22)15(26-6)27-11-5(18)3-24-13(23)9(11)21/h4-23H,1-3H2
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View in JSmol
Synonyms
ValueSource
b-D-Xylopyranosyl-(1->3)-a-L-arabinofuranosyl-(1->3)-L-arabinoseGenerator
Β-D-xylopyranosyl-(1->3)-α-L-arabinofuranosyl-(1->3)-L-arabinoseGenerator
Chemical FormulaC15H26O13
Average Mass414.3600 Da
Monoisotopic Mass414.13734 Da
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl]oxy}oxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-3-yl]oxy}oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C(O)COC(O)C2O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1/C15H26O13/c16-1-6-12(28-14-8(20)7(19)4(17)2-25-14)10(22)15(26-6)27-11-5(18)3-24-13(23)9(11)21/h4-23H,1-3H2
InChI KeyFASIISXZAJLLSP-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • 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-4.6ChemAxon
pKa (Strongest Acidic)11.23ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area207.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity82.86 m³·mol⁻¹ChemAxon
Polarizability38.77 ųChemAxon
Number of Rings3ChemAxon
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