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

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 10:30:28 UTC

Updated at

2024-09-11 10:30:28 UTC

NP-MRD ID

NP0337362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose

Description

Based on a literature review very few articles have been published on 6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose.

Structure

MOL SDF PDB SMILES InChI


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O₁₀

Average Mass

326.2980 Da

Monoisotopic Mass

326.12130 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

SMVQCONTAPZYQB-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.6	ChemAxon
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	67.26 m³·mol⁻¹	ChemAxon
Polarizability	30.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

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

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

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

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

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

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

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

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

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

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

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