NAV
Explore a selection of essential drug information below, or:
Unlock enhanced features & extensive drug insights. Create a free account.
Explore the full scope of our drug knowledge tailored for pharmaceutical research needs in our data library. Learn more.

alpha-D-galacturonic acid

Explore a selection of our essential drug information below, or:

CREATE FREE ACCOUNT
Full Drug Profiles
Unlock enhanced features & extensive drug insights, including detailed interaction data & regulatory status. Create a free account.
SUBSCRIBERECOMMENDED FOR PHARMA
Data Packages
Explore the full scope of our drug knowledge tailored for pharmaceutical research needs in our data library. Learn more.

Overview

Structure
DrugBank ID
DB03511
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
alpha-D-galacturonic acid
DrugBank Accession Number
DB03511
Background

The α-anomer of D-galacturonic acid.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.1394
Monoisotopic: 194.042652674
Chemical Formula
C6H10O7
Synonyms
  • alpha-D-galactopyranuronic acid
  • α-D-galactopyranuronic acid
  • α-D-galacturonic acid
External IDs
  • NSC-9248
Get Early Access To DrugBank+
Be among the first to try our new AI-powered, game-changing platform. DrugBank+ is here to streamline your pharmaceutical research and deliver faster insights and smarter decisions.
Join the Waitlist
Get Early Access To DrugBank+
Join the Waitlist

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
Unlock the secrets to drugging the undruggable
Discover how groundbreaking research is turning "undruggable" targets into therapeutic opportunities.
Download eBook
Unlock the secrets to drugging the undruggable
Download eBook

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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Glucuronic acid derivatives
Alternative Parents
Beta hydroxy acids and derivatives / Pyrans / Oxanes / Monosaccharides / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 3 more
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glucuronic acid or derivatives / Hemiacetal / Hydrocarbon derivative / Hydroxy acid
show 9 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-galactopyranuronic acid (CHEBI:33885)
Affected organisms
Not Available

Chemical Identifiers

UNII
CEP8I6411H
CAS number
6294-16-2
InChI Key
AEMOLEFTQBMNLQ-BKBMJHBISA-N
InChI
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
IUPAC Name
(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O

References

Synthesis Reference

Fabrizio Ungarelli, Silvano Piani, "Process for the synthesis of glycosaminoglycans containing .alpha.-L-galacturonic acid substituted with nucleophilic groups in position 3." U.S. Patent US5410039, issued August, 1990.

US5410039
General References
Not Available
Human Metabolome Database
HMDB0003363
PubChem Compound
445929
PubChem Substance
46506978
ChemSpider
393411
ChEBI
33885
ZINC
ZINC000004228259
PDBe Ligand
ADA
PDB Entries
1gxo / 2ewe / 2nsp / 2nst / 2nt6 / 2nt9 / 2ntb / 2ntp / 2ntq / 2nzm …
show 36 more

Clinical Trials

Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package
PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data

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 Solubility295.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.6Chemaxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area127.45 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity35.79 m3·mol-1Chemaxon
Polarizability16.27 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.578
Blood Brain Barrier+0.5892
Caco-2 permeable-0.7
P-glycoprotein substrateNon-substrate0.6735
P-glycoprotein inhibitor INon-inhibitor0.9619
P-glycoprotein inhibitor IINon-inhibitor0.9857
Renal organic cation transporterNon-inhibitor0.9366
CYP450 2C9 substrateNon-substrate0.8459
CYP450 2D6 substrateNon-substrate0.9061
CYP450 3A4 substrateNon-substrate0.7387
CYP450 1A2 substrateNon-inhibitor0.9586
CYP450 2C9 inhibitorNon-inhibitor0.977
CYP450 2D6 inhibitorNon-inhibitor0.9713
CYP450 2C19 inhibitorNon-inhibitor0.9793
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.97
Ames testNon AMES toxic0.9426
CarcinogenicityNon-carcinogens0.9428
BiodegradationReady biodegradable0.7998
Rat acute toxicity1.6092 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9828
hERG inhibition (predictor II)Non-inhibitor0.9744
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6s-5900000000-4145d7dbe91803d8047f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3a39449d2e6aa10234be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2900000000-48ed0829b5fce66f8d71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005a-2900000000-010a8307eb17a5b4a8cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a71-9500000000-c499dd509a03e2597d7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9100000000-bcbcf0fb9fe4df88bc0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0q29-9200000000-d90c328665d0b887bfa1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.8774955
predicted
DarkChem Lite v0.1.0
[M-H]-140.4090955
predicted
DarkChem Lite v0.1.0
[M-H]-141.37581
predicted
DeepCCS 1.0 (2019)
[M+H]+141.6979955
predicted
DarkChem Lite v0.1.0
[M+H]+142.3991955
predicted
DarkChem Lite v0.1.0
[M+H]+143.77138
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.4602955
predicted
DarkChem Lite v0.1.0
[M+Na]+140.2222955
predicted
DarkChem Lite v0.1.0
[M+Na]+149.6839
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52