Np mrd loader

Showing NP-Card for n-(g)-hydroxyarginine (NP0311989)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 08:23:10 UTC
Updated at2022-09-11 08:23:10 UTC
NP-MRD IDNP0311989
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(g)-hydroxyarginine
Description n-(g)-hydroxyarginine is found in Homo sapiens and Mus musculus.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0311989 (n-(g)-hydroxyarginine)


  Mrv1652305221921032D          

 13 12  0  0  0  0            999 V2000
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for NP0311989 (n-(g)-hydroxyarginine)

     RDKit          3D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.1070    1.9332   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    1.6167   -1.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.4127   -0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0415   -0.0324   -0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8073   -0.8122    1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -0.4660   -1.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.6771   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.6212   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386    0.5941    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -0.4710    0.4282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5931   -0.1867   -0.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -0.5223    1.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.7624    2.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -0.3016    0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    0.2601   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844   -1.5378    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.9688   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -1.5074   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -0.9896    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    1.4361    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.8626   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399    1.5781    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    0.4115    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -1.4439    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.8082   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -0.6607   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7113    0.4302    0.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  2  2  0
  3  4  1  0
  4  5  1  0
 10 12  1  0
 12 14  1  0
 12 13  2  0
 11 25  1  0
 11 26  1  0
 10 24  1  6
  9 22  1  0
  9 23  1  0
  8 20  1  0
  8 21  1  0
  7 18  1  0
  7 19  1  0
  6 17  1  0
  2  1  1  0
  4 15  1  0
  5 16  1  0
 14 27  1  0
M  END
Download

3D SDF for NP0311989 (n-(g)-hydroxyarginine)


  Mrv1652305221921032D          

 13 12  0  0  0  0            999 V2000
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCCNC(=N)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)

> <INCHI_KEY>
FQWRAVYMZULPNK-UHFFFAOYSA-N

> <FORMULA>
C6H14N4O3

> <MOLECULAR_WEIGHT>
190.2004

> <EXACT_MASS>
190.106590334

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.905458233929068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-(N'-hydroxycarbamimidamido)pentanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-3.253280125167391

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.819946694657776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1966503918756675

> <JCHEM_PKA_STRONGEST_BASIC>
10.476562170211386

> <JCHEM_POLAR_SURFACE_AREA>
131.46

> <JCHEM_REFRACTIVITY>
66.18050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(G)-hydroxyarginine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0311989 (n-(g)-hydroxyarginine)

Download
PDB for NP0311989 (n-(g)-hydroxyarginine)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.930   2.461   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      14.932   4.001   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2    5    7                                                  
CONECT    5    4   11   12                                                  
CONECT    6    8    9   10                                                  
CONECT    7    4                                                            
CONECT    8    6                                                            
CONECT    9    3    6                                                       
CONECT   10    6   13                                                       
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13   10                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

Download
3D PDB for NP0311989 (n-(g)-hydroxyarginine)
Download
SMILES for NP0311989 (n-(g)-hydroxyarginine)
NC(CCCNC(=N)NO)C(O)=O
Download
INCHI for NP0311989 (n-(g)-hydroxyarginine)
InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)
Download
View in JSmol
Synonyms
ValueSource
N-(Omega)-hydroxyarginineChEBI
N-(g)-HydroxyarginineHMDB
6-NOHAMeSH
N(g)-Hydroxy-L-arginineMeSH
N(Omega)-hydroxy-L-arginineMeSH, HMDB
N(Omega)-hydroxyarginineMeSH
N-Omega-hydroxy-L-arginineMeSH
N-Hydroxy-L-arginineChEMBL
Nomega-hydroxyl-L-arginineChEMBL
N(ω)-hydroxy-L-arginineHMDB
N(ω)-hydroxyarginineHMDB
Chemical FormulaC6H14N4O3
Average Mass190.2004 Da
Monoisotopic Mass190.10659 Da
IUPAC Name2-amino-5-(N'-hydroxycarbamimidamido)pentanoic acid
Traditional NameN-(G)-hydroxyarginine
CAS Registry NumberNot Available
SMILES
NC(CCCNC(=N)NO)C(O)=O
InChI Identifier
InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)
InChI KeyFQWRAVYMZULPNK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Homo sapiensLOTUS Database
Mus musculusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • N-hydroxyguanidine
    • 

  • Fatty acid
    • 

  • Guanidine
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboximidamide
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Amine
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-3.6ALOGPS
logP-3.3ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area131.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.18 m³·mol⁻¹ChemAxon
Polarizability18.91 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 IDFDB023337  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440849  
PDB IDNot Available
ChEBI ID7101  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]