Malic Acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Malic Acid
Accession Number
DB12751
Type
Small Molecule
Groups
Investigational
Description

Malic Acid has been used in trials studying the treatment of Xerostomia, Depression, and Hypertension.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
817L1N4CKP
CAS number
6915-15-7
Weight
Average: 134.0874
Monoisotopic: 134.021523302
Chemical Formula
C4H6O5
InChI Key
BJEPYKJPYRNKOW-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
IUPAC Name
2-hydroxybutanedioic acid
SMILES
OC(CC(O)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0000744
KEGG Compound
C00711
PubChem Compound
525
PubChem Substance
347828940
ChemSpider
510
BindingDB
92495
ChEBI
6650
ChEMBL
CHEMBL1455497
Wikipedia
Malic_acid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2, 3CompletedTreatmentDepression / High Blood Pressure (Hypertension) / Xerostomia1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility218.0 mg/mLALOGPS
logP-0.87ALOGPS
logP-1.1ChemAxon
logS0.21ALOGPS
pKa (Strongest Acidic)3.2ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.88 m3·mol-1ChemAxon
Polarizability10.91 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0002-0920000000-d3afa3ad5c227740eae3
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-001i-0951000000-1d993823fa816ba3cfb1
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0002-0930000000-6a116527910d172eb561
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0002-0920000000-d3afa3ad5c227740eae3
GC-MS Spectrum - GC-MSGC-MSsplash10-001i-0951000000-1d993823fa816ba3cfb1
Mass Spectrum (Electron Ionization)MSsplash10-0076-9000000000-ad60ea592282d09e4bd8
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-03e9-3900000000-6112a756a8c8c7c7cd50
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-00di-9100000000-b3efe8bce2f89afcff34
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-00ec-9300000000-c0aaa5301dcac30685db
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
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Beta hydroxy acids and derivatives
Direct Parent
Beta hydroxy acids and derivatives
Alternative Parents
Short-chain hydroxy acids and derivatives / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Short-chain hydroxy acid / Beta-hydroxy acid / Fatty acid / Dicarboxylic acid or derivatives / Alpha-hydroxy acid / Secondary alcohol / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
C4-dicarboxylic acid, 2-hydroxydicarboxylic acid (CHEBI:6650)

Drug created on October 20, 2016 18:01 / Updated on September 02, 2019 19:46