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Showing NP-Card for 6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose (NP0337362)

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Record Information
Version2.0
Created at2024-09-11 10:30:28 UTC
Updated at2024-09-11 10:30:28 UTC
NP-MRD IDNP0337362
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)


  Mrv2104 05262313022D          

 22 23  0  0  0  0            999 V2000
   -3.2917    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    4.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    3.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    4.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    5.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 17  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
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  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
 17 18  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
M  END
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3D MOL for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)

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3D SDF for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)

  Mrv2104 05262313022D          

 22 23  0  0  0  0            999 V2000
   -3.2917    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4847    4.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3536    3.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1876    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    2.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    3.1907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7126    4.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9056    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    5.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    5.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835    2.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 17  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
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  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
 17 18  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
M  END
> <DATABASE_ID>
NP0337362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(CO)(OCC2OC(O)CC(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O10/c13-2-6-10(18)11(19)12(4-14,22-6)20-3-7-9(17)5(15)1-8(16)21-7/h5-11,13-19H,1-4H2

> <INCHI_KEY>
SMVQCONTAPZYQB-UHFFFAOYNA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.298

> <EXACT_MASS>
326.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.965498970009055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol

> <JCHEM_LOGP>
-3.6281969006666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.441672396120008

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.880123402223042

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814326514136305

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
67.26339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)
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PDB for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)
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      -6.145   8.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.638   8.885   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -4.102   0.109   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.728   1.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.823   2.762   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.299   4.227   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.127   6.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.620   7.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.590   5.956   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.084   6.276   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.053   5.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.023   6.276   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.516   5.956   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0     -10.664   7.604   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.157   7.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.681   9.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.175   9.709   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.699  11.174   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.343   4.702   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.807   4.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.283   2.762   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.378   1.516   0.000  0.00  0.00           O+0
CONECT    1    2    8   17                                                  
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5   11                                                       
CONECT    7    8   15                                                       
CONECT    8    1    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12   20                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    7   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17    1   16   18                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   11   19   21                                                  
CONECT   21    5   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)
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SMILES for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)
OCC1OC(CO)(OCC2OC(O)CC(O)C2O)C(O)C1O
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INCHI for NP0337362 (6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose)
InChI=1/C12H22O10/c13-2-6-10(18)11(19)12(4-14,22-6)20-3-7-9(17)5(15)1-8(16)21-7/h5-11,13-19H,1-4H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O10
Average Mass326.2980 Da
Monoisotopic Mass326.12130 Da
IUPAC Name6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol
Traditional Name6-({[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)oxane-2,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(CO)(OCC2OC(O)CC(O)C2O)C(O)C1O
InChI Identifier
InChI=1/C12H22O10/c13-2-6-10(18)11(19)12(4-14,22-6)20-3-7-9(17)5(15)1-8(16)21-7/h5-11,13-19H,1-4H2
InChI KeySMVQCONTAPZYQB-UHFFFAOYNA-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-3.6ChemAxon
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity67.26 m³·mol⁻¹ChemAxon
Polarizability30.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available