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Showing NP-Card for L-erythro-4-Hydroxyarginine (NP0337563)

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Record Information
Version2.0
Created at2024-09-11 11:23:56 UTC
Updated at2024-09-11 11:23:56 UTC
NP-MRD IDNP0337563
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-erythro-4-Hydroxyarginine
Description Based on a literature review very few articles have been published on L-erythro-4-Hydroxyarginine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337563 (L-erythro-4-Hydroxyarginine)


  Mrv2104 05262313562D          

 13 12  0  0  0  0            999 V2000
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
M  END
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3D MOL for NP0337563 (L-erythro-4-Hydroxyarginine)

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3D SDF for NP0337563 (L-erythro-4-Hydroxyarginine)

  Mrv2104 05262313562D          

 13 12  0  0  0  0            999 V2000
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(O)CNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)

> <INCHI_KEY>
OPCBKDJCJYBGTQ-UHFFFAOYNA-N

> <FORMULA>
C6H14N4O3

> <MOLECULAR_WEIGHT>
190.203

> <EXACT_MASS>
190.106590327

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.50267931685625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-carbamimidamido-4-hydroxypentanoic acid

> <JCHEM_LOGP>
-4.312020812610223

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.838256297728822

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1976627287882224

> <JCHEM_PKA_STRONGEST_BASIC>
11.81028295626412

> <JCHEM_POLAR_SURFACE_AREA>
145.45

> <JCHEM_REFRACTIVITY>
55.24100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gamma-hydroxyarginine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337563 (L-erythro-4-Hydroxyarginine)
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PDB for NP0337563 (L-erythro-4-Hydroxyarginine)
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       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.208   2.310   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       1.540  -1.540   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.874   0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       5.541   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.876   0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.542  -1.540   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3   10                                                       
CONECT    3    1    2   11                                                  
CONECT    4    1    5    7                                                  
CONECT    5    4   12   13                                                  
CONECT    6    8    9   10                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2    6                                                       
CONECT   11    3                                                            
CONECT   12    5                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0337563 (L-erythro-4-Hydroxyarginine)
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SMILES for NP0337563 (L-erythro-4-Hydroxyarginine)
NC(CC(O)CNC(N)=N)C(O)=O
Download
INCHI for NP0337563 (L-erythro-4-Hydroxyarginine)
InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H14N4O3
Average Mass190.2030 Da
Monoisotopic Mass190.10659 Da
IUPAC Name2-amino-5-carbamimidamido-4-hydroxypentanoic acid
Traditional Namegamma-hydroxyarginine
CAS Registry NumberNot Available
SMILES
NC(CC(O)CNC(N)=N)C(O)=O
InChI Identifier
InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)
InChI KeyOPCBKDJCJYBGTQ-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-4.3ChemAxon
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)11.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area145.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.24 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings0ChemAxon
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 IDC00040829  
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