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Showing NP-Card for Valyl-Arginine (NP0339530)

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Record Information
Version2.0
Created at2024-09-11 22:17:47 UTC
Updated at2024-09-11 22:17:48 UTC
NP-MRD IDNP0339530
Secondary Accession NumbersNone
Natural Product Identification
Common NameValyl-Arginine
Description Valyl-Arginine was first documented in 2023 (PMID: 38171524). Based on a literature review very few articles have been published on Valyl-Arginine (PMID: 38852162).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339530 (Valyl-Arginine)


  Mrv2104 05272300502D          

 19 18  0  0  0  0            999 V2000
   -5.8580   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  4  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
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3D MOL for NP0339530 (Valyl-Arginine)

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3D SDF for NP0339530 (Valyl-Arginine)

  Mrv2104 05272300502D          

 19 18  0  0  0  0            999 V2000
   -5.8580   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5879   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179   -2.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830   -0.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2377   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -0.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  4  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339530

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)

> <INCHI_KEY>
IBIDRSSEHFLGSD-UHFFFAOYNA-N

> <FORMULA>
C11H23N5O3

> <MOLECULAR_WEIGHT>
273.337

> <EXACT_MASS>
273.180089621

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.145121758043036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
-4.225357415514618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.177520509545923

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4214390919133626

> <JCHEM_PKA_STRONGEST_BASIC>
12.0718061372601

> <JCHEM_POLAR_SURFACE_AREA>
157.81

> <JCHEM_REFRACTIVITY>
80.7378

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339530 (Valyl-Arginine)
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PDB for NP0339530 (Valyl-Arginine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.935  -5.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.431  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.365  -1.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.374  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.853  -2.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.927  -4.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.886  -2.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.415  -4.826   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.406  -3.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.667  -1.334   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -7.910  -6.281   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.675  -0.169   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.171  -2.789   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.155  -1.043   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -5.894  -3.953   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      -7.910  -2.207   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.902  -1.043   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.382  -0.169   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3   15                                                       
CONECT    6    1    2    8                                                  
CONECT    7    4   10   16                                                  
CONECT    8    6    9   12                                                  
CONECT    9    8   16   17                                                  
CONECT   10    7   18   19                                                  
CONECT   11   13   14   15                                                  
CONECT   12    8                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    5   11                                                       
CONECT   16    7    9                                                       
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for NP0339530 (Valyl-Arginine)
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SMILES for NP0339530 (Valyl-Arginine)
CC(C)C(N)C(O)=NC(CCCNC(N)=N)C(O)=O
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INCHI for NP0339530 (Valyl-Arginine)
InChI=1/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H23N5O3
Average Mass273.3370 Da
Monoisotopic Mass273.18009 Da
IUPAC Name2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-5-carbamimidamidopentanoic acid
Traditional Name2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(O)=NC(CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1/C11H23N5O3/c1-6(2)8(12)9(17)16-7(10(18)19)4-3-5-15-11(13)14/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H4,13,14,15)
InChI KeyIBIDRSSEHFLGSD-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-4.2ChemAxon
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)12.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area157.81 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity80.74 m³·mol⁻¹ChemAxon
Polarizability29.15 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 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
  1. Liman AN, Zhu HL, Yang WJ, Ye W: [Metabolomics study on the difference of tongue coating metabolites between patients with intra-oral halitosis and healthy individual]. Shanghai Kou Qiang Yi Xue. 2023 Oct;32(5):525-531. [PubMed:38171524  ] 
  2. Lo K, Liman AN, Zhang Y, Ye W: Tongue coating metabolic profiles of intra-oral halitosis patients. Oral Dis. 2024 Jun 9. doi: 10.1111/odi.15034. [PubMed:38852162  ]