NP-MRD: Showing NP-Card for 2-O-b-D-Galactopyranosyl-D-xylose (NP0336876)

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Record Information

Version

2.0

Created at

2024-09-11 08:14:48 UTC

Updated at

2024-09-11 08:14:48 UTC

NP-MRD ID

NP0336876

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-b-D-Galactopyranosyl-D-xylose

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310472D          

 21 22  0  0  0  0            999 V2000
   -4.5964    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109    3.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3109    2.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5964    2.5143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8820    2.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8820    3.7518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1675    2.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    2.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7398    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    5.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    6.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    6.3077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1675    5.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7550    4.8788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9300    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    4.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    5.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675    7.0222    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6 19  1  1  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
 14 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0336876

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H20O10/c12-1-4-6(15)7(16)8(17)11(20-4)21-9-5(14)3(13)2-19-10(9)18/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10?,11+/s2

> <INCHI_KEY>
NTQWZXRSBBGWFC-GXEPPJOANA-N

> <FORMULA>
C11H20O10

> <MOLECULAR_WEIGHT>
312.271

> <EXACT_MASS>
312.105646844

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0767547920401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-4.073039921666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.181504932565241

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.279323991455367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576684803

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
62.3742

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-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  O   UNK     0      -8.580   7.773   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.914   7.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.914   5.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.580   4.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.246   5.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.246   7.003   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.913   4.693   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -8.580   3.153   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -11.247   4.693   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -11.247   7.773   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.581   7.003   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.833  10.441   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.603  11.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.143  11.774   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.913  10.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.143   9.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.603   9.107   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.833   7.773   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.913   7.773   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -7.453  10.441   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.913  13.108   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   19                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19    6   16                                                       
CONECT   20   15                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₂₀O₁₀

Average Mass

312.2710 Da

Monoisotopic Mass

312.10565 Da

IUPAC Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(3R,4S,5R)-2,4,5-trihydroxyoxan-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2C(O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1/C11H20O10/c12-1-4-6(15)7(16)8(17)11(20-4)21-9-5(14)3(13)2-19-10(9)18/h3-18H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10?,11+/s2

InChI Key

NTQWZXRSBBGWFC-GXEPPJOANA-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	-4.1	ChemAxon
pKa (Strongest Acidic)	11.28	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	3	ChemAxon
Refractivity	62.37 m³·mol⁻¹	ChemAxon
Polarizability	28.08 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

Not Available

References

General References

Not Available

Showing NP-Card for 2-O-b-D-Galactopyranosyl-D-xylose (NP0336876)

MOL for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

3D MOL for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

3D SDF for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

3D-SDF for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

PDB for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

3D PDB for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

SMILES for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

INCHI for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

Structure for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)

3D Structure for NP0336876 (2-O-b-D-Galactopyranosyl-D-xylose)