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Showing NP-Card for (S)-5-Amino-3-oxohexanoate (NP0091936)

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Record Information
Version2.0
Created at2022-05-11 18:52:32 UTC
Updated at2022-05-11 18:52:32 UTC
NP-MRD IDNP0091936
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-5-Amino-3-oxohexanoate
Description(S)-5-Amino-3-oxohexanoate, also known as 3-keto-5-aminohexanoate, belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain (S)-5-Amino-3-oxohexanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. S)-5-Amino-3-oxohexanoate is an intermediate in lysine degradation (S)-5-Amino-3-oxohexanoate exists in all living organisms, ranging from bacteria to humans.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091936 ((S)-5-Amino-3-oxohexanoate)


  Mrv0541 02241203462D          

 10  9  0  0  1  0            999 V2000
   14.5679  -12.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -11.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3929  -12.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6303  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6303  -10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -13.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -12.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -9.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -10.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
Download

3D MOL for NP0091936 ((S)-5-Amino-3-oxohexanoate)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.2050   -0.6284   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.2669    0.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2235    1.5314    0.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    0.3985    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.9102    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -1.8902    0.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.1868    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.0174   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.2391   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.2810   -0.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.0426   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -1.0073   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -1.4669    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6423   -0.2345    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    2.2979    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    1.3833    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    1.1327    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.8799   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -1.9368   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956   -1.6528    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    2.0414    0.0995 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  1
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
Download

3D SDF for NP0091936 ((S)-5-Amino-3-oxohexanoate)


  Mrv0541 02241203462D          

 10  9  0  0  1  0            999 V2000
   14.5679  -12.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -11.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3929  -12.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6303  -12.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6303  -10.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -13.5445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428  -12.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0428   -9.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8053  -10.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](N)CC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
FAASBXNEOGMQHS-BYPYZUCNSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.244018502988348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-amino-3-oxohexanoic acid

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.5354565104937414

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.343774847547579

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.078848716633465

> <JCHEM_PKA_STRONGEST_BASIC>
9.890138246532258

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
35.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-5-amino-3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091936 ((S)-5-Amino-3-oxohexanoate)

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PDB for NP0091936 ((S)-5-Amino-3-oxohexanoate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      27.193 -23.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.503 -22.615   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.813 -21.281   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.733 -23.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.043 -22.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.043 -19.949   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      29.503 -25.283   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      31.813 -23.949   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.813 -18.615   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.503 -19.949   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    2    3    8                                                  
CONECT    6    3    9   10                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0091936 ((S)-5-Amino-3-oxohexanoate)
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SMILES for NP0091936 ((S)-5-Amino-3-oxohexanoate)
C[C@H](N)CC(=O)CC(O)=O
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INCHI for NP0091936 ((S)-5-Amino-3-oxohexanoate)
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
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View in JSmol
Synonyms
ValueSource
(S)-5-Amino-3-oxohexanoic acidGenerator
(S)-5-Amino-3-oxo-hexanoic acidHMDB
(S)-5-Amino-3-oxo-hexanoateHMDB
3-Keto-5-aminohexanoateHMDB
3-Keto-5-aminohexanoic acidHMDB
5-Amino-3-oxohexanoateHMDB
5-Amino-3-oxohexanoic acidHMDB
3-oxo-5S-Amino-hexanoateHMDB
(S)-5-Amino-3-oxohexanoateChEBI
Chemical FormulaC6H11NO3
Average Mass145.1564 Da
Monoisotopic Mass145.07389 Da
IUPAC Name(5S)-5-amino-3-oxohexanoic acid
Traditional Name(S)-5-amino-3-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](N)CC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
InChI KeyFAASBXNEOGMQHS-BYPYZUCNSA-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
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 medium-chain keto acids and derivatives. These are keto acids with a 6 to 12  carbon atoms long side chain.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassMedium-chain keto acids and derivatives  
Direct ParentMedium-chain keto acids and derivatives  
Alternative Parents
Substituents
  • Medium-chain keto acid
    • 

  • Amino fatty acid
    • 

  • Beta-keto acid
    • 

  • Beta-aminoketone
    • 

  • Beta-hydroxy ketone
    • 

  • 1,3-dicarbonyl compound
    • 

  • Fatty acyl
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen 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-2.4ALOGPS
logP-2.5ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)9.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.02 m³·mol⁻¹ChemAxon
Polarizability14.24 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012131  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028795  
KNApSAcK IDNot Available
Chemspider ID389084  
KEGG Compound IDC03656  
BioCyc IDCPD-159  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440077  
PDB IDKMH  
ChEBI ID27713  
Good Scents IDNot Available
References
General ReferencesNot Available