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Showing NP-Card for 2-O-Methyl-D-xylose (NP0336337)

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Record Information
Version2.0
Created at2024-09-11 05:46:50 UTC
Updated at2024-09-11 05:46:50 UTC
NP-MRD IDNP0336337
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-O-Methyl-D-xylose
Description2-O-Methyl-D-xylose belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review a small amount of articles have been published on 2-O-Methyl-D-xylose.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336337 (2-O-Methyl-D-xylose)


  Mrv2104 05262308192D          

 11 11  0  0  0  0            999 V2000
    0.1370    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    3.7534    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
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  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
M  END
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3D MOL for NP0336337 (2-O-Methyl-D-xylose)

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3D SDF for NP0336337 (2-O-Methyl-D-xylose)

  Mrv2104 05262308192D          

 11 11  0  0  0  0            999 V2000
    0.1370    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    3.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899    2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295    3.7534    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
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  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
M  END
> <DATABASE_ID>
NP0336337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)OC(CO)C1O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O5/c1-10-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3

> <INCHI_KEY>
STGXGJRRAJKJRG-UHFFFAOYNA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.539379441153347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-3-methoxyoxolane-2,4-diol

> <JCHEM_LOGP>
-1.6590777723333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.089072961004458

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.334875473774076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811451684477683

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
34.71209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-3-methoxyoxolane-2,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336337 (2-O-Methyl-D-xylose)
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PDB for NP0336337 (2-O-Methyl-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       0.256   9.746   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.078   8.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.078   7.436   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.168   6.531   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.753   3.820   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.127   2.413   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.597   3.820   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.308   5.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.848   5.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.324   6.531   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.788   7.006   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    4    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0336337 (2-O-Methyl-D-xylose)
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SMILES for NP0336337 (2-O-Methyl-D-xylose)
COC1C(O)OC(CO)C1O
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INCHI for NP0336337 (2-O-Methyl-D-xylose)
InChI=1/C6H12O5/c1-10-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H12O5
Average Mass164.1570 Da
Monoisotopic Mass164.06847 Da
IUPAC Name5-(hydroxymethyl)-3-methoxyoxolane-2,4-diol
Traditional Name5-(hydroxymethyl)-3-methoxyoxolane-2,4-diol
CAS Registry NumberNot Available
SMILES
COC1C(O)OC(CO)C1O
InChI Identifier
InChI=1/C6H12O5/c1-10-5-4(8)3(2-7)11-6(5)9/h3-9H,2H2,1H3
InChI KeySTGXGJRRAJKJRG-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 pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentPentoses  
Alternative Parents
Substituents
  • Pentose monosaccharide
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • 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-1.7ChemAxon
pKa (Strongest Acidic)11.33ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.71 m³·mol⁻¹ChemAxon
Polarizability15.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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