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Showing NP-Card for 2-amino-4-oxopentanoic acid (NP0176408)

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Record Information
Version1.0
Created at2022-09-03 14:04:01 UTC
Updated at2022-09-03 14:04:01 UTC
NP-MRD IDNP0176408
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-amino-4-oxopentanoic acid
Description2-Amino-4-oxopentanoic acid 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). 2-amino-4-oxopentanoic acid is found in Daphnia pulex, Homo sapiens and Mus musculus. It was first documented in 2022 (PMID: 36057425). Based on a literature review a significant number of articles have been published on 2-Amino-4-oxopentanoic acid (PMID: 36057403) (PMID: 36057399) (PMID: 36057394) (PMID: 36057382).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0176408 (2-amino-4-oxopentanoic acid)


  Mrv1652309032216042D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   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
    1.9520    1.1270    0.0000 C   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
    2.6664    0.7145    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
Download

3D MOL for NP0176408 (2-amino-4-oxopentanoic acid)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.6650    0.1729    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    0.6288    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    1.8123    0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.3507   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.1535   -0.7378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5734   -1.0434   -1.2465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409    0.6965    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    1.7447    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    0.0903    0.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.0215    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285   -0.6768    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -0.2369    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -1.1421    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -0.9103   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.8313   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.5252   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.6081   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327    0.3420    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  6
  6 16  1  0
  6 17  1  0
  9 18  1  0
M  END
Download

3D SDF for NP0176408 (2-amino-4-oxopentanoic acid)


  Mrv1652309032216042D          

  9  8  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   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
    1.9520    1.1270    0.0000 C   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
    2.6664    0.7145    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176408

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)

> <INCHI_KEY>
QUCHWTCTBHQQDU-UHFFFAOYSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.131

> <EXACT_MASS>
131.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.464943441709568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxopentanoic acid

> <JCHEM_LOGP>
-3.1529416427057093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.681025656060925

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1132483123042833

> <JCHEM_PKA_STRONGEST_BASIC>
8.976039550297013

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.083800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0176408 (2-amino-4-oxopentanoic acid)

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PDB for NP0176408 (2-amino-4-oxopentanoic acid)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0176408 (2-amino-4-oxopentanoic acid)
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SMILES for NP0176408 (2-amino-4-oxopentanoic acid)
CC(=O)CC(N)C(O)=O
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INCHI for NP0176408 (2-amino-4-oxopentanoic acid)
InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
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View in JSmol
Synonyms
ValueSource
2-Amino-4-oxopentanoateChEBI
Chemical FormulaC5H9NO3
Average Mass131.1310 Da
Monoisotopic Mass131.05824 Da
IUPAC Name2-amino-4-oxopentanoic acid
Traditional Name2-amino-4-oxopentanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CC(N)C(O)=O
InChI Identifier
InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
InChI KeyQUCHWTCTBHQQDU-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
Daphnia pulexLOTUS Database
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
    • 

  • Gamma-keto acid
    • 

  • Short-chain keto acid
    • 

  • Beta-aminoketone
    • 

  • Keto acid
    • 

  • Amino acid
    • 

  • Ketone
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • 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-3.2ChemAxon
pKa (Strongest Acidic)2.11ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.08 m³·mol⁻¹ChemAxon
Polarizability12.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0244991  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID410  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound423  
PDB IDNot Available
ChEBI ID15914  
Good Scents IDNot Available
References
General References
  1. Marszalek-Grabska M, Zakrocka I, Budzynska B, Marciniak S, Kaszubska K, Lemieszek MK, Winiarczyk S, Kotlinska JH, Rzeski W, Turski WA: Binge-like mephedrone treatment induces memory impairment concomitant with brain kynurenic acid reduction in mice. Toxicol Appl Pharmacol. 2022 Aug 31;454:116216. doi: 10.1016/j.taap.2022.116216. [PubMed:36057403  ] 
  2. Wang G, Wang F, Pei H, Li M, Bai F, Lei C, Dang R: Genome-wide analysis reveals selection signatures for body size and drought adaptation in Liangzhou donkey. Genomics. 2022 Aug 31;114(6):110476. doi: 10.1016/j.ygeno.2022.110476. [PubMed:36057425  ] 
  3. Wang XY, Lu LJ, Li YM, Xu CF: MicroRNA-376b-3p ameliorates nonalcoholic fatty liver disease by targeting FGFR1 and regulating lipid oxidation in hepatocytes. Life Sci. 2022 Nov 1;308:120925. doi: 10.1016/j.lfs.2022.120925. Epub 2022 Aug 31. [PubMed:36057399  ] 
  4. Chowdhury A, Lewin MR, Carter RW, Casewell NR, Fry BG: Keel venom: Rhabdophis subminiatus (Red-Necked Keelback) venom pathophysiologically affects diverse blood clotting pathways. Toxicon. 2022 Oct 30;218:19-24. doi: 10.1016/j.toxicon.2022.08.017. Epub 2022 Aug 31. [PubMed:36057394  ] 
  5. Li X, Li D, Zhang G, Zeng Y, Monteiro-Riviere NA, Chang YZ, Li Y: Biocorona modulates the inflammatory response induced by gold nanoparticles in human epidermal keratinocytes. Toxicol Lett. 2022 Oct 1;369:34-42. doi: 10.1016/j.toxlet.2022.08.009. Epub 2022  Aug 31. [PubMed:36057382  ] 
  6. LOTUS database [Link]