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Showing NP-Card for 5-Amino-2-oxopentanoic acid (NP0087478)

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Record Information
Version1.0
Created at2022-05-11 16:50:47 UTC
Updated at2022-05-11 16:50:47 UTC
NP-MRD IDNP0087478
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Amino-2-oxopentanoic acid
Description5-Amino-2-oxopentanoic acid, also known as 2-oxo-5-amino-pentanoate or alpha-keto-delta-aminopentanoate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 5-Amino-2-oxopentanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5-Amino-2-oxopentanoic acid exists in all living organisms, ranging from bacteria to humans. 5-Amino-2-oxopentanoic acid can be biosynthesized from D-ornithine through the action of the enzyme D-amino-acid oxidase. The 2-oxo-5-amino derivative of valeric acid. 5-Amino-2-oxopentanoic acid is found in Daphnia pulex. In humans, 5-amino-2-oxopentanoic acid is involved in d-arginine and d-ornithine metabolism.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087478 (5-Amino-2-oxopentanoic acid)


  Mrv0541 02231220352D          

  9  8  0  0  0  0            999 V2000
   18.3849   -4.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271   -4.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9560   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3849   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0087478 (5-Amino-2-oxopentanoic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8825    0.7739    0.6117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -0.1469   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    0.1686    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -0.8647   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358   -0.6613   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -1.4871   -0.9491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    0.4427    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130    1.3078    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7076    0.5334    0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    0.6907    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    1.7125    0.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -0.1249   -1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172   -1.1615    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    1.1509   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.1264    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -0.9138   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038   -1.8739   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005    0.3273   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  9 18  1  0
M  END
Download

3D SDF for NP0087478 (5-Amino-2-oxopentanoic acid)


  Mrv0541 02231220352D          

  9  8  0  0  0  0            999 V2000
   18.3849   -4.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -4.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -2.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271   -4.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9560   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6705   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2416   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3849   -4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
BWHGMFYTDQEALD-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.590688695983491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-amino-2-oxopentanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.595682911607415

> <ALOGPS_LOGS>
-0.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.74990300336155

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1122390128026995

> <JCHEM_PKA_STRONGEST_BASIC>
9.793079801179742

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.803799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0087478 (5-Amino-2-oxopentanoic acid)

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PDB for NP0087478 (5-Amino-2-oxopentanoic acid)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      34.318  -9.292   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      36.986  -7.752   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.652  -5.442   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      28.984  -7.752   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      31.651  -7.752   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.985  -6.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.318  -6.982   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.318  -7.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.652  -6.982   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    7                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    4    5                                                       
CONECT    8    1    6    9                                                  
CONECT    9    2    3    8                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0087478 (5-Amino-2-oxopentanoic acid)
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SMILES for NP0087478 (5-Amino-2-oxopentanoic acid)
NCCCC(=O)C(O)=O
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INCHI for NP0087478 (5-Amino-2-oxopentanoic acid)
InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)
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View in JSmol
Synonyms
ValueSource
2-oxo-5-Amino-pentanoateChEBI
2-oxo-5-AminopentanoateChEBI
2-oxo-5-AminovalerateChEBI
5-Amino-2-oxopentanoateChEBI
5-Amino-2-oxovaleric acidChEBI
alpha-Keto-delta-aminopentanoateChEBI
2-oxo-5-Amino-pentanoic acidGenerator
2-oxo-5-Aminopentanoic acidGenerator
2-oxo-5-Aminovaleric acidGenerator
5-Amino-2-oxovalerateGenerator
a-Keto-delta-aminopentanoateGenerator
a-Keto-delta-aminopentanoic acidGenerator
alpha-Keto-delta-aminopentanoic acidGenerator
Α-keto-δ-aminopentanoateGenerator
Α-keto-δ-aminopentanoic acidGenerator
a-Keto-δ-aminopentanoateHMDB
a-Keto-δ-aminopentanoic acidHMDB
Chemical FormulaC5H9NO3
Average Mass131.1299 Da
Monoisotopic Mass131.05824 Da
IUPAC Name5-amino-2-oxopentanoic acid
Traditional Name5-amino-2-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
NCCCC(=O)C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)
InChI KeyBWHGMFYTDQEALD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Daphnia pulexLOTUS Database
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassShort-chain keto acids and derivatives  
Direct ParentShort-chain keto acids and derivatives  
Alternative Parents
Substituents
  • Short-chain keto acid
    • 

  • Alpha-keto acid
    • 

  • Gamma-aminoketone
    • 

  • Alpha-hydroxy ketone
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • 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-2.5ALOGPS
logP-2.6ChemAxon
logS-0.37ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)9.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.8 m³·mol⁻¹ChemAxon
Polarizability12.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006272  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023870  
KNApSAcK IDNot Available
Chemspider ID388519  
KEGG Compound IDC01110  
BioCyc ID5-AMINO-2-OXOPENTANOATE  
BiGG ID36830  
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439402  
PDB IDNot Available
ChEBI ID49268  
Good Scents IDNot Available
References
General ReferencesNot Available