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Showing NP-Card for gamma-delta-Dioxovaleric acid (NP0339229)

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Record Information
Version2.0
Created at2024-09-11 20:33:52 UTC
Updated at2024-09-11 20:33:53 UTC
NP-MRD IDNP0339229
Secondary Accession NumbersNone
Natural Product Identification
Common Namegamma-delta-Dioxovaleric acid
DescriptionGamma-delta-Dioxovaleric acid, also known as 4-oxoglutarate semialdehyde or 4,5-dioxopentanoate, belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Gamma-delta-Dioxovaleric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339229 (gamma-delta-Dioxovaleric acid)


  Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    6.6497  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247  -12.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497  -12.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -13.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372  -11.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -10.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
M  END
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3D MOL for NP0339229 (gamma-delta-Dioxovaleric acid)

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3D SDF for NP0339229 (gamma-delta-Dioxovaleric acid)

  Mrv1652303102016512D          

  9  8  0  0  0  0            999 V2000
    6.6497  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4747  -11.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -11.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247  -12.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9497  -12.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122  -13.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372  -11.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872  -10.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)

> <INCHI_KEY>
YHUFRVYVNKGICT-UHFFFAOYSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.22031903568083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dioxopentanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
0.02081323133333319

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.184655951148393

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8258623112012122

> <JCHEM_PKA_STRONGEST_BASIC>
-8.166428234808944

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
27.9444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dioxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339229 (gamma-delta-Dioxovaleric acid)
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PDB for NP0339229 (gamma-delta-Dioxovaleric acid)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      12.413 -21.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.953 -21.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.723 -22.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.263 -22.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.033 -23.726   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.573 -23.726   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.263 -25.060   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.643 -22.393   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      14.723 -19.725   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0339229 (gamma-delta-Dioxovaleric acid)
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SMILES for NP0339229 (gamma-delta-Dioxovaleric acid)
OC(=O)CCC(=O)C=O
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INCHI for NP0339229 (gamma-delta-Dioxovaleric acid)
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
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Synonyms
ValueSource
4,5-DioxopentanoateChEBI
4-Oxoglutarate semialdehydeChEBI
4,5-Dioxopentanoic acidGenerator
4-Oxoglutaric acid semialdehydeGenerator
g-delta-DioxovalerateGenerator
g-delta-Dioxovaleric acidGenerator
gamma-delta-DioxovalerateGenerator
Γ-δ-dioxovalerateGenerator
Γ-δ-dioxovaleric acidGenerator
g-Δ-dioxovalerateHMDB
g-Δ-dioxovaleric acidHMDB
4,5-Dioxovaleric acidHMDB
gamma,delta-DioxovalerateHMDB
Chemical FormulaC5H6O4
Average Mass130.0987 Da
Monoisotopic Mass130.02661 Da
IUPAC Name4,5-dioxopentanoic acid
Traditional Name4,5-dioxopentanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)C=O
InChI Identifier
InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)
InChI KeyYHUFRVYVNKGICT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassKeto acids and derivatives  
Sub ClassGamma-keto acids and derivatives  
Direct ParentGamma-keto acids and derivatives  
Alternative Parents
Substituents
  • Gamma-keto acid
    • 

  • Short-chain keto acid
    • 

  • Alpha-ketoaldehyde
    • 

  • Ketone
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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-0.41ALOGPS
logP0.021ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-8.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.44 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity27.94 m³·mol⁻¹ChemAxon
Polarizability11.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013233  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029349  
KNApSAcK IDNot Available
Chemspider ID106654  
KEGG Compound IDC02800  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119412  
PDB IDHKV  
ChEBI ID17204  
Good Scents IDNot Available
References
General ReferencesNot Available