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Showing NP-Card for 3-Oxohexanoic acid (NP0091113)

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Record Information
Version2.0
Created at2022-05-11 18:31:04 UTC
Updated at2022-05-11 18:31:04 UTC
NP-MRD IDNP0091113
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxohexanoic acid
Description3-Oxohexanoic acid, also known as 3-oxohexanoate, 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. 3-Oxohexanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxohexanoic acid exists in all eukaryotes, ranging from yeast to humans. Within humans, 3-oxohexanoic acid participates in a number of enzymatic reactions. In particular, 3-oxohexanoic acid can be biosynthesized from butyric acid and malonic acid through the action of the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In addition, 3-oxohexanoic acid can be converted into (R)-3-hydroxyhexanoic acid through the action of the enzyme fatty acid synthase. Beta ketoacyl synthase domain. In humans, 3-oxohexanoic acid is involved in fatty acid biosynthesis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091113 (3-Oxohexanoic acid)


  Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0091113 (3-Oxohexanoic acid)

     RDKit          3D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1089    0.5966   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.1531    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.3074   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.3448    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -1.1281    1.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.0420   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -0.7526    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -1.5478    1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.5535   -0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    0.3823    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    1.6751   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.2281   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -1.2241    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.0879    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.0553   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    1.3932   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    1.0772   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -0.2898   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    0.3434   -0.3793 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  2  0
  4  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  9 19  1  0
M  END
Download

3D SDF for NP0091113 (3-Oxohexanoic acid)


  Mrv0541 02241201182D          

  9  8  0  0  0  0            999 V2000
   11.5906   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1595   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8732   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0179   -9.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3042   -8.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -8.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284   -9.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0091113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)

> <INCHI_KEY>
BDCLDNALSPBWPQ-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107100832891428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxohexanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.1436127663333333

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05721981236464

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.367316556294894

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537351776401355

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
31.766800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091113 (3-Oxohexanoic acid)

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PDB for NP0091113 (3-Oxohexanoic acid)
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      21.636 -17.433   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.297 -16.660   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.968 -16.660   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.964 -17.433   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.297 -15.116   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.300 -17.433   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.968 -15.116   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.625 -16.660   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.293 -17.433   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8                                                       
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    4    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0091113 (3-Oxohexanoic acid)
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SMILES for NP0091113 (3-Oxohexanoic acid)
CCCC(=O)CC(O)=O
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INCHI for NP0091113 (3-Oxohexanoic acid)
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
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View in JSmol
Synonyms
ValueSource
3-OxohexanoateKegg
Chemical FormulaC6H10O3
Average Mass130.1418 Da
Monoisotopic Mass130.06299 Da
IUPAC Name3-oxohexanoic acid
Traditional Name3-oxohexanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(=O)CC(O)=O
InChI Identifier
InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)
InChI KeyBDCLDNALSPBWPQ-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
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
    • 

  • Beta-keto acid
    • 

  • 1,3-dicarbonyl compound
    • 

  • Beta-hydroxy ketone
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.43ALOGPS
logP1.14ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)4.37ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.77 m³·mol⁻¹ChemAxon
Polarizability13.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0010717  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027867  
KNApSAcK IDNot Available
Chemspider ID388729  
KEGG Compound IDC02122  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439658  
PDB IDNot Available
ChEBI ID28422  
Good Scents IDNot Available
References
General ReferencesNot Available