beta-D-Galactopyranuronic acid
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Identification
- Generic Name
- beta-D-Galactopyranuronic acid
- DrugBank Accession Number
- DB03652
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 194.1394
Monoisotopic: 194.042652674 - Chemical Formula
- C6H10O7
- Synonyms
- β-D-Galactopyranuronic acid
- β-D-galacturonic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlgQ1 Not Available Sphingomonas sp. UAlgQ2 Not Available Sphingomonas sp. - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
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:47954)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 55NG3O9NDD
- CAS number
- 18968-14-4
- InChI Key
- AEMOLEFTQBMNLQ-DTEWXJGMSA-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,6R)-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
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003402
- KEGG Compound
- C08348
- PubChem Compound
- 441476
- PubChem Substance
- 46507499
- ChemSpider
- 390200
- ChEBI
- 47954
- ZINC
- ZINC000004097542
- PDBe Ligand
- GTR
- PDB Entries
- 1kcc / 1kcd / 1n7q / 2v8k / 4mij / 4n17 / 4n8y / 4ovr / 4pf8 / 4yz0 … show 13 more
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 142-144 °C Anderson, F. B.; Clinica Chimica Acta 1965, V12(6), P669-70 CAPLUS - Predicted Properties
Property Value Source Water Solubility 295.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.6 Chemaxon logS 0.18 ALOGPS pKa (Strongest Acidic) 3.21 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.45 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 35.79 m3·mol-1 Chemaxon Polarizability 16.37 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.578 Blood Brain Barrier + 0.5892 Caco-2 permeable - 0.7 P-glycoprotein substrate Non-substrate 0.6735 P-glycoprotein inhibitor I Non-inhibitor 0.9619 P-glycoprotein inhibitor II Non-inhibitor 0.9857 Renal organic cation transporter Non-inhibitor 0.9366 CYP450 2C9 substrate Non-substrate 0.8459 CYP450 2D6 substrate Non-substrate 0.9061 CYP450 3A4 substrate Non-substrate 0.7387 CYP450 1A2 substrate Non-inhibitor 0.9586 CYP450 2C9 inhibitor Non-inhibitor 0.977 CYP450 2D6 inhibitor Non-inhibitor 0.9713 CYP450 2C19 inhibitor Non-inhibitor 0.9793 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.97 Ames test Non AMES toxic 0.9426 Carcinogenicity Non-carcinogens 0.9428 Biodegradation Ready biodegradable 0.7998 Rat acute toxicity 1.6092 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9828 hERG inhibition (predictor II) Non-inhibitor 0.9744
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.4775955 predictedDarkChem Lite v0.1.0 [M-H]- 141.3027955 predictedDarkChem Lite v0.1.0 [M-H]- 141.1298 predictedDeepCCS 1.0 (2019) [M+H]+ 142.3730955 predictedDarkChem Lite v0.1.0 [M+H]+ 142.3484955 predictedDarkChem Lite v0.1.0 [M+H]+ 143.52547 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.6974955 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.438 predictedDeepCCS 1.0 (2019)
Targets
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Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52