Np mrd loader

Showing NP-Card for Valyl-Leucine (NP0339531)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 22:18:10 UTC
Updated at2024-09-11 22:18:11 UTC
NP-MRD IDNP0339531
Secondary Accession NumbersNone
Natural Product Identification
Common NameValyl-Leucine
Description Valyl-Leucine was first documented in 2007 (PMID: 17958449). Based on a literature review a small amount of articles have been published on Valyl-Leucine (PMID: 32830161) (PMID: 27043516).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339531 (Valyl-Leucine)


  Mrv2104 05272300502D          

 16 15  0  0  0  0            999 V2000
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  4  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
Download

3D MOL for NP0339531 (Valyl-Leucine)

Download
3D SDF for NP0339531 (Valyl-Leucine)

  Mrv2104 05272300502D          

 16 15  0  0  0  0            999 V2000
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  4  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339531

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)

> <INCHI_KEY>
XCTHZFGSVQBHBW-UHFFFAOYNA-N

> <FORMULA>
C11H22N2O3

> <MOLECULAR_WEIGHT>
230.308

> <EXACT_MASS>
230.163042576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.387993665266965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoic acid

> <JCHEM_LOGP>
-0.6176012458162384

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.657202618826018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.701184088434675

> <JCHEM_PKA_STRONGEST_BASIC>
9.680654529428372

> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001

> <JCHEM_REFRACTIVITY>
60.9856

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339531 (Valyl-Leucine)
Download
PDB for NP0339531 (Valyl-Leucine)
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       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311   8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.645   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   6.724   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.977   5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.644   6.724   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6    8                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    9                                                  
CONECT    8    5   11   13                                                  
CONECT    9    7   10   12                                                  
CONECT   10    9   13   14                                                  
CONECT   11    8   15   16                                                  
CONECT   12    9                                                            
CONECT   13    8   10                                                       
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

Download
3D PDB for NP0339531 (Valyl-Leucine)
Download
SMILES for NP0339531 (Valyl-Leucine)
CC(C)CC(N=C(O)C(N)C(C)C)C(O)=O
Download
INCHI for NP0339531 (Valyl-Leucine)
InChI=1/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H22N2O3
Average Mass230.3080 Da
Monoisotopic Mass230.16304 Da
IUPAC Name2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoic acid
Traditional Name2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N=C(O)C(N)C(C)C)C(O)=O
InChI Identifier
InChI=1/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChI KeyXCTHZFGSVQBHBW-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-0.62ChemAxon
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.91 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.99 m³·mol⁻¹ChemAxon
Polarizability25.39 ųChemAxon
Number of Rings0ChemAxon
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 References
  1. Arendowski A, Ossolinski K, Niziol J, Ruman T: Screening of Urinary Renal Cancer Metabolic Biomarkers with Gold Nanoparticles-assisted Laser Desorption/Ionization Mass Spectrometry. Anal Sci. 2020 Dec 10;36(12):1521-1525. doi: 10.2116/analsci.20P226. Epub 2020  Aug 21. [PubMed:32830161  ] 
  2. Cai X, Bao L, Wang N, Xu M, Mao R, Li Y: Dietary Nucleotides Supplementation and Liver Injury in Alcohol-Treated Rats: A Metabolomics Investigation. Molecules. 2016 Mar 31;21(4):435. doi: 10.3390/molecules21040435. [PubMed:27043516  ] 
  3. Botta B, D'Acquarica I, Monache GD, Subissati D, Uccello-Barretta G, Mastrini M, Nazzi S, Speranza M: Synthesis and host-guest studies of chiral N-linked peptidoresorc[4]arenes. J Org Chem. 2007 Nov 23;72(24):9283-90. doi: 10.1021/jo7016636. Epub 2007 Oct 25. [PubMed:17958449  ]