Oxaloacetate Ion

Identification

Name
Oxaloacetate Ion
Accession Number
DB02637  (EXPT02406)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 131.0636
Monoisotopic: 130.998048206
Chemical Formula
C4H3O5
InChI Key
KHPXUQMNIQBQEV-UHFFFAOYSA-M
InChI
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
IUPAC Name
3-carboxy-3-oxopropanoate
SMILES
OC(=O)C(=O)CC([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCitrate synthase, mitochondrialNot AvailableHuman
UMalate dehydrogenaseNot AvailableAquaspirillum arcticum
USepiapterin reductaseNot AvailableHuman
UMethylmalonyl-CoA carboxyltransferase 5S subunitNot AvailablePropionibacterium freudenreichii subsp. shermanii
UCitrate lyase subunit beta-like proteinNot AvailableDeinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3260017
PubChem Substance
46508157
ChemSpider
2509917
HET
OAA
PDB Entries
1al6 / 1b8u / 1csh / 1csi / 1csr / 1css / 1kf6 / 1kfy / 1l0v / 1nas
show 40 more

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility54.2 mg/mLALOGPS
logP-0.53ALOGPS
logP-0.042ChemAxon
logS-0.44ALOGPS
pKa (Strongest Acidic)2.41ChemAxon
pKa (Strongest Basic)-9.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area94.5 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.17 m3·mol-1ChemAxon
Polarizability9.68 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6608
Blood Brain Barrier+0.9637
Caco-2 permeable-0.7335
P-glycoprotein substrateNon-substrate0.8469
P-glycoprotein inhibitor INon-inhibitor0.962
P-glycoprotein inhibitor IINon-inhibitor0.9337
Renal organic cation transporterNon-inhibitor0.9468
CYP450 2C9 substrateNon-substrate0.8747
CYP450 2D6 substrateNon-substrate0.9098
CYP450 3A4 substrateNon-substrate0.7713
CYP450 1A2 substrateNon-inhibitor0.938
CYP450 2C9 inhibitorNon-inhibitor0.9549
CYP450 2D6 inhibitorNon-inhibitor0.949
CYP450 2C19 inhibitorNon-inhibitor0.9547
CYP450 3A4 inhibitorNon-inhibitor0.9647
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9919
Ames testNon AMES toxic0.796
CarcinogenicityNon-carcinogens0.685
BiodegradationReady biodegradable0.988
Rat acute toxicity1.9595 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9803
hERG inhibition (predictor II)Non-inhibitor0.985
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Short-chain keto acids and derivatives
Direct Parent
Short-chain keto acids and derivatives
Alternative Parents
Beta-keto acids and derivatives / Dicarboxylic acids and derivatives / Alpha-keto acids and derivatives / 1,3-dicarbonyl compounds / Alpha-hydroxy ketones / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Beta-keto acid / Short-chain keto acid / Alpha-keto acid / 1,3-dicarbonyl compound / Dicarboxylic acid or derivatives / Alpha-hydroxy ketone / Ketone / Carboxylic acid derivative / Carboxylic acid / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Not Available
Gene Name
CS
Uniprot ID
O75390
Uniprot Name
Citrate synthase, mitochondrial
Molecular Weight
51712.025 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Aquaspirillum arcticum
Pharmacological action
Unknown
General Function
L-malate dehydrogenase activity
Specific Function
Catalyzes the reversible oxidation of malate to oxaloacetate.
Gene Name
mdh
Uniprot ID
Q9ZF99
Uniprot Name
Malate dehydrogenase
Molecular Weight
35251.11 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sepiapterin reductase activity
Specific Function
Catalyzes the final one or two reductions in tetra-hydrobiopterin biosynthesis to form 5,6,7,8-tetrahydrobiopterin.
Gene Name
SPR
Uniprot ID
P35270
Uniprot Name
Sepiapterin reductase
Molecular Weight
28048.13 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Propionibacterium freudenreichii subsp. shermanii
Pharmacological action
Unknown
General Function
Methylmalonyl-coa carboxytransferase activity
Specific Function
The 5S subunit specifically catalyzes the transfer of the carboxyl group from biotin of the 1.3S subunit to pyruvate to form oxaloacetate and 1.3S biotin.
Gene Name
Not Available
Uniprot ID
Q70AC7
Uniprot Name
Methylmalonyl-CoA carboxyltransferase 5S subunit
Molecular Weight
55649.06 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Kind
Protein
Organism
Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
May play a role in fatty acid biosynthesis.
Gene Name
Not Available
Uniprot ID
Q9RUZ0
Uniprot Name
Citrate lyase subunit beta-like protein
Molecular Weight
29979.815 Da

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:20