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Showing NP-Card for 5-O-a-L-Arabinofuranosyl-L-arabinose (NP0336705)

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Record Information
Version2.0
Created at2024-09-11 07:29:44 UTC
Updated at2024-09-11 07:29:44 UTC
NP-MRD IDNP0336705
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-O-a-L-Arabinofuranosyl-L-arabinose
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)


  Mrv2104 05262310012D          

 19 20  0  0  0  0            999 V2000
    0.5500   -6.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -7.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1375   -8.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9625   -8.2677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2174   -7.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4474   -8.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -8.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -7.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -5.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -6.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7245   -7.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5214   -7.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5646   -6.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2565   -5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -7.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -6.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -7.2282    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
  1  5  1  0  0  0  0
  5 19  1  1  0  0  0
  4  6  1  6  0  0  0
  3  7  1  1  0  0  0
  2  8  1  6  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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
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3D MOL for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)

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3D SDF for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)

  Mrv2104 05262310012D          

 19 20  0  0  0  0            999 V2000
    0.5500   -6.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174   -7.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1375   -8.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9625   -8.2677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2174   -7.4832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4474   -8.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3474   -8.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -7.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -5.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -6.5795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7245   -7.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5214   -7.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5646   -6.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2565   -5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -7.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -8.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -6.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -7.2282    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
  1  5  1  0  0  0  0
  5 19  1  1  0  0  0
  4  6  1  6  0  0  0
  3  7  1  1  0  0  0
  2  8  1  6  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
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 13 16  1  6  0  0  0
 12 17  1  1  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336705

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/s2

> <INCHI_KEY>
HANDMAIZTZRPTQ-OQEAFKLRNA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.245

> <EXACT_MASS>
282.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.51534771358007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-5-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolane-2,3,4-triol

> <JCHEM_LOGP>
-3.442704979666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228911776483972

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.261828185012591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143337099244

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.411699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-5-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)
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PDB for NP0336705 (5-O-a-L-Arabinofuranosyl-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  O   UNK     0       1.027 -13.063   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.219 -13.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.257 -15.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.797 -15.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.272 -13.969   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.702 -16.679   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.648 -16.679   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.684 -13.493   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.828 -14.523   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.083 -11.085   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.114 -12.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.952 -13.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.440 -13.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.521 -11.637   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.812 -10.798   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.637 -14.144   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.401 -15.011   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.576 -12.201   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.737 -13.493   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1   19                                                  
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
CONECT   10   11   14                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   11   19                                                       
CONECT   19    5   18                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)
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SMILES for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
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INCHI for NP0336705 (5-O-a-L-Arabinofuranosyl-L-arabinose)
InChI=1/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/s2
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SynonymsNot Available
Chemical FormulaC10H18O9
Average Mass282.2450 Da
Monoisotopic Mass282.09508 Da
IUPAC Name(2R,3R,4R,5S)-5-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolane-2,3,4-triol
Traditional Name(2R,3R,4R,5S)-5-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxolane-2,3,4-triol
CAS Registry NumberNot Available
SMILES
OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+/s2
InChI KeyHANDMAIZTZRPTQ-OQEAFKLRNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-3.4ChemAxon
pKa (Strongest Acidic)11.26ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area149.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.41 m³·mol⁻¹ChemAxon
Polarizability26.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available