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Showing NP-Card for L-alpha-Glutamyl-L-hydroxyproline (NP0334786)

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Record Information
Version2.0
Created at2024-09-10 19:57:23 UTC
Updated at2024-09-10 19:57:23 UTC
NP-MRD IDNP0334786
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-alpha-Glutamyl-L-hydroxyproline
Description Based on a literature review very few articles have been published on L-alpha-Glutamyl-L-hydroxyproline.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)


  Mrv2104 05252322292D          

 18 18  0  0  0  0            999 V2000
    0.4650   -3.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -2.3352    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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 15 17  2  0  0  0  0
 14  9  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
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3D MOL for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)

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3D SDF for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)

  Mrv2104 05252322292D          

 18 18  0  0  0  0            999 V2000
    0.4650   -3.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -2.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6784   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794   -1.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446   -0.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929   -2.3352    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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 15 17  2  0  0  0  0
 14  9  1  0  0  0  0
 18  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCC(O)=O)C(=O)N1CC(O)CC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16N2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,14,15)(H,17,18)

> <INCHI_KEY>
NRSOKLBABRGMGJ-UHFFFAOYNA-N

> <FORMULA>
C10H16N2O6

> <MOLECULAR_WEIGHT>
260.246

> <EXACT_MASS>
260.100836243

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.370997368613217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-4.9347752021280025

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.983246390364228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.174777711576328

> <JCHEM_PKA_STRONGEST_BASIC>
8.442614973823899

> <JCHEM_POLAR_SURFACE_AREA>
141.16

> <JCHEM_REFRACTIVITY>
57.59210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)
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PDB for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  N   UNK     0       0.868  -5.899   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.868  -4.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.466  -3.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.799  -4.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.133  -3.589   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.133  -2.049   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.202  -3.589   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.535  -4.359   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.202  -2.049   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.956  -1.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.432   0.321   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.526   1.567   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.972   0.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.447  -1.144   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.912  -1.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.232  -3.126   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.057  -0.589   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.467  -4.359   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15    9                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)
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SMILES for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)
NC(CCC(O)=O)C(=O)N1CC(O)CC1C(O)=O
Download
INCHI for NP0334786 (L-alpha-Glutamyl-L-hydroxyproline)
InChI=1/C10H16N2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,14,15)(H,17,18)
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View in JSmol
Synonyms
ValueSource
L-a-Glutamyl-L-hydroxyprolineGenerator
L-Α-glutamyl-L-hydroxyprolineGenerator
Chemical FormulaC10H16N2O6
Average Mass260.2460 Da
Monoisotopic Mass260.10084 Da
IUPAC Name1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
Traditional Name1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC(CCC(O)=O)C(=O)N1CC(O)CC1C(O)=O
InChI Identifier
InChI=1/C10H16N2O6/c11-6(1-2-8(14)15)9(16)12-4-5(13)3-7(12)10(17)18/h5-7,13H,1-4,11H2,(H,14,15)(H,17,18)
InChI KeyNRSOKLBABRGMGJ-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-4.9ChemAxon
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.16 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.59 m³·mol⁻¹ChemAxon
Polarizability24.37 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 ReferencesNot Available