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Showing NP-Card for 4,7-dioxooctanoic acid (NP0195499)

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Record Information
Version2.0
Created at2022-09-04 13:22:41 UTC
Updated at2022-09-04 13:22:41 UTC
NP-MRD IDNP0195499
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,7-dioxooctanoic acid
Description4,7-Dioxooctanoic acid, also known as 4,7-dioxocaprylate, 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. 4,7-Dioxooctanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 4,7-dioxooctanoic acid is found in Trypanosoma brucei. Based on a literature review very few articles have been published on 4,7-dioxooctanoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0195499 (4,7-dioxooctanoic acid)


  Mrv1652309042215222D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0195499 (4,7-dioxooctanoic acid)

     RDKit          3D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -2.6107    1.1892   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411   -0.2115   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -0.4203   -1.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -1.3416   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -0.9778    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.0767    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.2739   -1.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.4051    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -0.1957    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    0.0732   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -0.5580   -1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    1.0307   -1.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    1.6582    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301    1.7720   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.3158    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -2.0846    0.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -1.9437   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -1.8789    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.4951    1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.2194    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3963    1.5243    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    0.2775    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -1.2896    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1727    1.7345   -0.6247 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
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 12 24  1  0
M  END
Download

3D SDF for NP0195499 (4,7-dioxooctanoic acid)


  Mrv1652309042215222D          

 12 11  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195499

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)

> <INCHI_KEY>
PTSAPRTVUVUNGB-UHFFFAOYSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.24857437307365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dioxooctanoic acid

> <JCHEM_LOGP>
0.0856308249999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.638089141378003

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276047324303766

> <JCHEM_PKA_STRONGEST_BASIC>
-7.019532678870944

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
41.532500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dioxooctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0195499 (4,7-dioxooctanoic acid)

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PDB for NP0195499 (4,7-dioxooctanoic acid)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   2.461   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0195499 (4,7-dioxooctanoic acid)
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SMILES for NP0195499 (4,7-dioxooctanoic acid)
CC(=O)CCC(=O)CCC(O)=O
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INCHI for NP0195499 (4,7-dioxooctanoic acid)
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
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Synonyms
ValueSource
4,7-Dioxocaprylic acidChEBI
4,7-DioxocaprylateGenerator
4,7-DioxooctanoateGenerator
Chemical FormulaC8H12O4
Average Mass172.1800 Da
Monoisotopic Mass172.07356 Da
IUPAC Name4,7-dioxooctanoic acid
Traditional Name4,7-dioxooctanoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)CCC(=O)CCC(O)=O
InChI Identifier
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
InChI KeyPTSAPRTVUVUNGB-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
Trypanosoma bruceiLOTUS Database
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
    • 

  • Gamma-keto acid
    • 

  • 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
logP0.086ChemAxon
pKa (Strongest Acidic)4.28ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity41.53 m³·mol⁻¹ChemAxon
Polarizability17.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID213425  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound244084  
PDB IDNot Available
ChEBI ID73742  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]