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Showing NP-Card for valin (NP0316207)

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Record Information
Version1.0
Created at2022-09-11 15:14:23 UTC
Updated at2022-09-11 15:14:24 UTC
NP-MRD IDNP0316207
Secondary Accession NumbersNone
Natural Product Identification
Common Namevalin
Description valin is found in Allium rotundum, Antirrhinum majus, Apis cerana, Arabidopsis thaliana, Astragalus falcatus, Caenorhabditis elegans, Castanea sativa, Claviceps purpurea, Colchicum trigynum, Daphnia magna, Euphrasia officinalis, Glycine max, Hevea brasiliensis, Hypholoma fasciculare, Juncus effusus, Lates calcarifer, Lemna aequinoctialis, Lunaria annua, Lupinus albus, Lupinus luteus, Medicago sativa, Onobrychis kachetica, Panax ginseng, Paris polyphylla, Pisum sativum, Pseudostellaria heterophylla, Salmonella enterica and Stellaria media. It was first documented in 2007 (PMID: 17190852).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0316207 (valin)


  Mrv1652305221920222D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for NP0316207 (valin)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.3167    1.0494   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.1750    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -1.2206    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193    0.1896    0.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5084    1.4743    0.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -0.4825   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.1177   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.7393   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    1.7722    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563    1.6080   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879    0.4402   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.5618    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -2.0071    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -1.4196   -0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957   -1.3824    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -0.4586    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    2.2772    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.6489    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -2.6042   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  8  1  0
  6  7  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  1
  5 17  1  0
  5 18  1  0
  8 19  1  0
M  END
Download

3D SDF for NP0316207 (valin)


  Mrv1652305221920222D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316207

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)

> <INCHI_KEY>
KZSNJWFQEVHDMF-UHFFFAOYSA-N

> <FORMULA>
C5H11NO2

> <MOLECULAR_WEIGHT>
117.1463

> <EXACT_MASS>
117.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.279047093086072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-1.953136464200883

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.717273381855777

> <JCHEM_PKA_STRONGEST_BASIC>
9.599176382928613

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
29.492900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0316207 (valin)

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PDB for NP0316207 (valin)
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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0316207 (valin)
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SMILES for NP0316207 (valin)
CC(C)C(N)C(O)=O
Download
INCHI for NP0316207 (valin)
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
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View in JSmol
Synonyms
ValueSource
2-Amino-3-methylbutanoic acidChEBI
DL-ValineChEBI
HvalChEBI
ValinChEBI
ValinaChEBI
2-Amino-3-methylbutanoateGenerator
Poly(L-val)MeSH
PolyvalineMeSH
Chemical FormulaC5H11NO2
Average Mass117.1463 Da
Monoisotopic Mass117.07898 Da
IUPAC Name2-amino-3-methylbutanoic acid
Traditional Namevalin
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
InChI KeyKZSNJWFQEVHDMF-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 22.5 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
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
Allium rotundumLOTUS Database
Antirrhinum majusLOTUS Database
Apis ceranaLOTUS Database
Arabidopsis thalianaLOTUS Database
Astragalus falcatusLOTUS Database
Caenorhabditis elegansLOTUS Database
Castanea sativaLOTUS Database
Claviceps purpureaLOTUS Database
Colchicum trigynumLOTUS Database
Daphnia magnaLOTUS Database
Euphrasia officinalisLOTUS Database
Glycine maxLOTUS Database
Hevea brasiliensisLOTUS Database
Hypholoma fasciculareLOTUS Database
Juncus effususLOTUS Database
Lates calcariferLOTUS Database
Lemna aequinoctialisLOTUS Database
Lunaria annuaLOTUS Database
Lupinus albusLOTUS Database
Lupinus luteusLOTUS Database
Medicago sativaLOTUS Database
Onobrychis kacheticaLOTUS Database
Panax ginsengLOTUS Database
Paris polyphyllaLOTUS Database
Pisum sativumLOTUS Database
Pseudostellaria heterophyllaLOTUS Database
Salmonella entericaLOTUS Database
Stellaria mediaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentValine and derivatives  
Alternative Parents
Substituents
  • Valine or derivatives
    • 

  • Alpha-amino acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • 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-2.3ALOGPS
logP-2ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.49 m³·mol⁻¹ChemAxon
Polarizability12.28 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 IDFDB012740  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC16436  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkValine  
METLIN IDNot Available
PubChem Compound1182  
PDB IDNot Available
ChEBI ID27266  
Good Scents IDNot Available
References
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225  ] 
  2. Salek RM, Maguire ML, Bentley E, Rubtsov DV, Hough T, Cheeseman M, Nunez D, Sweatman BC, Haselden JN, Cox RD, Connor SC, Griffin JL: A metabolomic comparison of urinary changes in type 2 diabetes in mouse, rat, and human. Physiol Genomics. 2007 Apr 24;29(2):99-108. doi: 10.1152/physiolgenomics.00194.2006. Epub 2006 Dec 26. [PubMed:17190852  ] 
  3. LOTUS database [Link]