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Showing NP-Card for 4-Hydroxyproline galactoside (NP0335407)

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Record Information
Version2.0
Created at2024-09-11 01:27:52 UTC
Updated at2024-09-11 01:27:52 UTC
NP-MRD IDNP0335407
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Hydroxyproline galactoside
Description Based on a literature review a small amount of articles have been published on 4-Hydroxyproline galactoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335407 (4-Hydroxyproline galactoside)


  Mrv2104 05262304002D          

 20 21  0  0  0  0            999 V2000
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
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3D MOL for NP0335407 (4-Hydroxyproline galactoside)

Download
3D SDF for NP0335407 (4-Hydroxyproline galactoside)

  Mrv2104 05262304002D          

 20 21  0  0  0  0            999 V2000
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2CNC(C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C11H19NO8/c13-3-6-7(14)8(15)9(16)11(20-6)19-4-1-5(10(17)18)12-2-4/h4-9,11-16H,1-3H2,(H,17,18)

> <INCHI_KEY>
OJEYXWIZDRJBDC-UHFFFAOYNA-N

> <FORMULA>
C11H19NO8

> <MOLECULAR_WEIGHT>
293.272

> <EXACT_MASS>
293.111066576

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.654655125609203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-5.487165546874253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.218445602437273

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2346181006738564

> <JCHEM_PKA_STRONGEST_BASIC>
10.514915054770832

> <JCHEM_POLAR_SURFACE_AREA>
148.70999999999998

> <JCHEM_REFRACTIVITY>
61.795500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335407 (4-Hydroxyproline galactoside)
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PDB for NP0335407 (4-Hydroxyproline galactoside)
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       5.048   5.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.556   5.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.135  12.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.572   4.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.135  11.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.135   8.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.477   2.969   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.032   4.215   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -0.199  13.515   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.533  11.205   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.533   8.125   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.135   6.585   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.009   3.130   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.851   1.562   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.802   8.125   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.468  10.435   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4   12                                                       
CONECT    3    6   13                                                       
CONECT    4    1    2   19                                                  
CONECT    5    1   10   12                                                  
CONECT    6    3    7   20                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   11   16                                                  
CONECT   10    5   17   18                                                  
CONECT   11    9   19   20                                                  
CONECT   12    2    5                                                       
CONECT   13    3                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   10                                                            
CONECT   19    4   11                                                       
CONECT   20    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0335407 (4-Hydroxyproline galactoside)
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SMILES for NP0335407 (4-Hydroxyproline galactoside)
OCC1OC(OC2CNC(C2)C(O)=O)C(O)C(O)C1O
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INCHI for NP0335407 (4-Hydroxyproline galactoside)
InChI=1/C11H19NO8/c13-3-6-7(14)8(15)9(16)11(20-6)19-4-1-5(10(17)18)12-2-4/h4-9,11-16H,1-3H2,(H,17,18)
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SynonymsNot Available
Chemical FormulaC11H19NO8
Average Mass293.2720 Da
Monoisotopic Mass293.11107 Da
IUPAC Name4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid
Traditional Name4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2CNC(C2)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1/C11H19NO8/c13-3-6-7(14)8(15)9(16)11(20-6)19-4-1-5(10(17)18)12-2-4/h4-9,11-16H,1-3H2,(H,17,18)
InChI KeyOJEYXWIZDRJBDC-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-5.5ChemAxon
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area148.71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.8 m³·mol⁻¹ChemAxon
Polarizability27.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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