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Showing NP-Card for Galactosyl erythro-5-hydroxy-L-lysine (NP0333943)

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Record Information
Version2.0
Created at2024-09-09 21:22:09 UTC
Updated at2024-09-09 21:22:10 UTC
NP-MRD IDNP0333943
Secondary Accession NumbersNone
Natural Product Identification
Common NameGalactosyl erythro-5-hydroxy-L-lysine
DescriptionComponent of collagen Galactosylhydroxylysine is released during bone resorption and elevated in subjects with metabolic bone loss. Galactosylhydroxylysine is a sensitive and specific marker of bone resorption. (PMID 10222355 ). Galactosyl erythro-5-hydroxy-L-lysine is found in animal foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)


  Mrv2104 05242323542D          

 22 22  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
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3D MOL for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)

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3D SDF for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)

  Mrv2104 05242323542D          

 22 22  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)

> <INCHI_KEY>
OWGKYELXGFKIHH-UHFFFAOYNA-N

> <FORMULA>
C12H24N2O8

> <MOLECULAR_WEIGHT>
324.33

> <EXACT_MASS>
324.153265741

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.755492997538017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-6.209480498446471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.21182420583917

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8483240024544112

> <JCHEM_PKA_STRONGEST_BASIC>
9.737089693900893

> <JCHEM_POLAR_SURFACE_AREA>
188.71999999999997

> <JCHEM_REFRACTIVITY>
71.5843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)
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PDB for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      14.670   5.390   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      18.672   7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      20.005   5.390   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    5   13                                                       
CONECT    4    7   15                                                       
CONECT    5    1    3   21                                                  
CONECT    6    2   11   14                                                  
CONECT    7    4    8   22                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   12   18                                                  
CONECT   11    6   19   20                                                  
CONECT   12   10   21   22                                                  
CONECT   13    3                                                            
CONECT   14    6                                                            
CONECT   15    4                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21    5   12                                                       
CONECT   22    7   12                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)
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SMILES for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)
NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for NP0333943 (Galactosyl erythro-5-hydroxy-L-lysine)
InChI=1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)
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SynonymsNot Available
Chemical FormulaC12H24N2O8
Average Mass324.3300 Da
Monoisotopic Mass324.15327 Da
IUPAC Name2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid
Traditional Name2,6-diamino-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid
CAS Registry NumberNot Available
SMILES
NCC(CCC(N)C(O)=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C12H24N2O8/c13-3-5(1-2-6(14)11(19)20)21-12-10(18)9(17)8(16)7(4-15)22-12/h5-10,12,15-18H,1-4,13-14H2,(H,19,20)
InChI KeyOWGKYELXGFKIHH-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-6.2ChemAxon
pKa (Strongest Acidic)1.85ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area188.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity71.58 m³·mol⁻¹ChemAxon
Polarizability31.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References