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Showing NP-Card for 3-O-alpha-D-Xylopyranosyl-L-arabinose (NP0338075)

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Record Information
Version2.0
Created at2024-09-11 13:43:34 UTC
Updated at2024-09-11 13:43:34 UTC
NP-MRD IDNP0338075
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-O-alpha-D-Xylopyranosyl-L-arabinose
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)


  Mrv2104 05262316152D          

 19 20  0  0  0  0            999 V2000
   -2.4161    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    3.8303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4161    3.4178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016    3.8303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7016    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    7.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    6.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5746    5.7823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2504    5.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6629    6.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    6.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    6.4968    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 18  1  6  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  1  0  0  0
 12 19  1  1  0  0  0
M  END
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3D MOL for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)

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3D SDF for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)

  Mrv2104 05262316152D          

 19 20  0  0  0  0            999 V2000
   -2.4161    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    3.8303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4161    3.4178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016    3.8303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7016    4.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9871    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    7.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746    7.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    6.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5746    5.7823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2504    5.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6629    6.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    6.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    5.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    6.4968    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 18  1  6  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 13 18  1  1  0  0  0
 12 19  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0338075

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
FVPQAMUWCNJRQW-LHNCJFJWNA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.245

> <EXACT_MASS>
282.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.705363040070857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.442704979666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.221908114998007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.269013899586088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580662116872

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.411699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)
Download
PDB for NP0338075 (3-O-alpha-D-Xylopyranosyl-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      -4.510   9.460   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.844   8.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.844   7.150   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.510   6.380   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.176   7.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.176   8.690   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.843   6.380   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.510   4.840   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.177   6.380   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.467  13.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.073  13.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.843  12.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.073  10.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.467  10.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.237  12.127   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.777  12.127   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.237   9.460   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.843   9.460   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.383  12.127   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1   18                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14                                                            
CONECT   18    6   13                                                       
CONECT   19   12                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)
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SMILES for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)
O[C@@H]1CO[C@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@H]1O
Download
INCHI for NP0338075 (3-O-alpha-D-Xylopyranosyl-L-arabinose)
InChI=1/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9?,10-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O9
Average Mass282.2450 Da
Monoisotopic Mass282.09508 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
O[C@@H]1CO[C@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1/C10H18O9/c11-3-1-18-10(6(14)5(3)13)19-8-4(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9?,10-/s2
InChI KeyFVPQAMUWCNJRQW-LHNCJFJWNA-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
External LinksNot Available
References
General ReferencesNot Available