Tartronate

Identification

Name
Tartronate
Accession Number
DB03680  (EXPT03129)
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: 118.045
Monoisotopic: 117.990223174
Chemical Formula
C3H2O5
InChI Key
ROBFUDYVXSDBQM-UHFFFAOYSA-L
InChI
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
IUPAC Name
2-hydroxypropanedioate
SMILES
OC(C([O-])=O)C([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNAD-dependent malic enzyme, mitochondrialNot AvailableHuman
UNADP-dependent malic enzyme, mitochondrialNot AvailableHuman
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
44
PubChem Substance
46506347
ChemSpider
43
ChEBI
17649
HET
TTN
PDB Entries
1efl / 1gz4 / 1o0s / 4m6u / 5iqj / 5tu0

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 Solubility542.0 mg/mLALOGPS
logP-0.92ALOGPS
logP-1ChemAxon
logS0.55ALOGPS
pKa (Strongest Acidic)2.16ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.49 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42 m3·mol-1ChemAxon
Polarizability8.16 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5959
Blood Brain Barrier+0.9622
Caco-2 permeable-0.7357
P-glycoprotein substrateNon-substrate0.855
P-glycoprotein inhibitor INon-inhibitor0.977
P-glycoprotein inhibitor IINon-inhibitor0.9386
Renal organic cation transporterNon-inhibitor0.952
CYP450 2C9 substrateNon-substrate0.8611
CYP450 2D6 substrateNon-substrate0.9225
CYP450 3A4 substrateNon-substrate0.7867
CYP450 1A2 substrateNon-inhibitor0.9414
CYP450 2C9 inhibitorNon-inhibitor0.9627
CYP450 2D6 inhibitorNon-inhibitor0.9477
CYP450 2C19 inhibitorNon-inhibitor0.9684
CYP450 3A4 inhibitorNon-inhibitor0.9671
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9929
Ames testNon AMES toxic0.8594
CarcinogenicityNon-carcinogens0.57
BiodegradationReady biodegradable0.9899
Rat acute toxicity1.9590 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.9883
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/MSsplash10-014i-0900000000-29963ba4d2404024a214
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-18b6feaa599cdf529d3e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-9400000000-5bb345ec907d4ce0e358
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-7900000000-0ecf421c4ce21679443e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-9700000000-60ddfb8dcb4ad9c5948b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9000000000-068bb2ae87dfe07231cb

Taxonomy

Description
This compound belongs to the class of organic compounds known as sugar acids and derivatives. These are compounds containing a saccharide unit which bears a carboxylic acid group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Sugar acids and derivatives
Alternative Parents
Monosaccharides / Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
Sugar acid / 1,3-dicarbonyl compound / Monosaccharide / Dicarboxylic acid or derivatives / Secondary alcohol / Carboxylic acid / Carboxylic acid derivative / Organic oxide / Hydrocarbon derivative / Carbonyl group
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dicarboxylic acid dianion (CHEBI:17649) / a small molecule (HYDROXYMALONATE)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Oxaloacetate decarboxylase activity
Specific Function
Not Available
Gene Name
ME2
Uniprot ID
P23368
Uniprot Name
NAD-dependent malic enzyme, mitochondrial
Molecular Weight
65442.945 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
Oxaloacetate decarboxylase activity
Specific Function
Not Available
Gene Name
ME3
Uniprot ID
Q16798
Uniprot Name
NADP-dependent malic enzyme, mitochondrial
Molecular Weight
67067.875 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]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:17