Malonate Ion

Identification

Name
Malonate Ion
Accession Number
DB02201  (EXPT02183)
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: 102.0456
Monoisotopic: 101.995308552
Chemical Formula
C3H2O4
InChI Key
OFOBLEOULBTSOW-UHFFFAOYSA-L
InChI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
IUPAC Name
propanedioate
SMILES
[O-]C(=O)CC([O-])=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChorismate mutase AroHNot AvailableThermus thermophilus
UStromal cell-derived factor 2Not 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
KEGG Compound
C00383
PubChem Compound
9084
PubChem Substance
46506949
ChemSpider
8731
BindingDB
50159797
ChEBI
15792
HET
MLI
PDB Entries
1at1 / 1sc3 / 1sku / 1t9f / 1tug / 1ufy / 1vcy / 2aal / 2b0u / 2b4p
show 323 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
PropertyValueSource
melting point (°C)135 dec °CPhysProp
water solubility7.63E+005 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP-0.81HANSCH,C ET AL. (1995)
pKa2.85 (at 25 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
Water Solubility467.0 mg/mLALOGPS
logP-0.45ALOGPS
logP-0.33ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.66 m3·mol-1ChemAxon
Polarizability7.33 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5
Blood Brain Barrier+0.9814
Caco-2 permeable-0.5571
P-glycoprotein substrateNon-substrate0.8765
P-glycoprotein inhibitor INon-inhibitor0.9799
P-glycoprotein inhibitor IINon-inhibitor0.9879
Renal organic cation transporterNon-inhibitor0.9482
CYP450 2C9 substrateNon-substrate0.8652
CYP450 2D6 substrateNon-substrate0.9158
CYP450 3A4 substrateNon-substrate0.7959
CYP450 1A2 substrateNon-inhibitor0.9244
CYP450 2C9 inhibitorNon-inhibitor0.9339
CYP450 2D6 inhibitorNon-inhibitor0.9372
CYP450 2C19 inhibitorNon-inhibitor0.9366
CYP450 3A4 inhibitorNon-inhibitor0.9356
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9775
Ames testNon AMES toxic0.8762
CarcinogenicityNon-carcinogens0.5069
BiodegradationReady biodegradable0.9762
Rat acute toxicity1.8872 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9563
hERG inhibition (predictor II)Non-inhibitor0.9924
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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Dicarboxylic acids and derivatives
Direct Parent
Dicarboxylic acids and derivatives
Alternative Parents
1,3-dicarbonyl compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
Substituents
1,3-dicarbonyl compound / Dicarboxylic acid or derivatives / Carboxylic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Organic anion / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dicarboxylic acid dianion (CHEBI:15792) / a small molecule (MALONATE)

Targets

Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Chorismate mutase activity
Specific Function
Catalyzes the Claisen rearrangement of chorismate to prephenate. Probably involved in the aromatic amino acid biosynthesis.
Gene Name
aroH
Uniprot ID
Q84FH6
Uniprot Name
Chorismate mutase AroH
Molecular Weight
13649.555 Da
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Dolichyl-phosphate-mannose-protein mannosyltransferase activity
Specific Function
Not Available
Gene Name
SDF2
Uniprot ID
Q99470
Uniprot Name
Stromal cell-derived factor 2
Molecular Weight
23025.76 Da
References
  1. 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 14:54