Identification
- Generic Name
- 3-deoxy-D-arabino-hexonic acid
- DrugBank Accession Number
- DB03303
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-deoxy-D-arabino-hexonic acid (DB03303)
- Weight
- Average: 180.1559
Monoisotopic: 180.063388116 - Chemical Formula
- C6H12O6
- Synonyms
- 3-Deoxy-arabino-hexonic acid
- D-2-keto-3-deoxygluconate
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Hydroxy acids and derivatives
- Sub Class
- Medium-chain hydroxy acids and derivatives
- Direct Parent
- Medium-chain hydroxy acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Hydroxy fatty acids / Alpha hydroxy acids and derivatives / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Hydrocarbon derivative / Hydroxy fatty acid show 9 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 29625-79-4
- InChI Key
- YGMNHEPVTNXLLS-VAYJURFESA-N
- InChI
- InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
- IUPAC Name
- (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid
- SMILES
- OC[C@@H](O)[C@@H](O)C[C@H](O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000346
- PubChem Compound
- 152990
- PubChem Substance
- 46506854
- ChemSpider
- 134838
- ChEBI
- 45626
- ZINC
- ZINC000004803503
- PDBe Ligand
- SSH
- PDB Entries
- 1w3n / 6gt8 / 6gv2
Clinical Trials
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
Property Value Source Water Solubility 255.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2.7 Chemaxon logS 0.15 ALOGPS pKa (Strongest Acidic) 3.57 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 118.22 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 37.17 m3·mol-1 Chemaxon Polarizability 16.38 Å3 Chemaxon Number of Rings 0 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03xr-9300000000-2c51a274d3829236fb3d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-2900000000-b109f8e3cc079d84e6ce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-081a8ab1d515caf258b5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0072-9100000000-d3b38d2448ca880c2985 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-4b547f2dff9297f573b6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-121363b428aca2a05268 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-5dffa8496a5a30327523 1H NMR Spectrum 1D NMR Not Applicable Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 140.0595761 predictedDarkChem Lite v0.1.0 [M-H]- 138.39037 predictedDeepCCS 1.0 (2019) [M+H]+ 140.5685761 predictedDarkChem Lite v0.1.0 [M+H]+ 140.78595 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.5332761 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.69853 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52