L-gulonic acid 6-phosphate
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Identification
- Generic Name
- L-gulonic acid 6-phosphate
- DrugBank Accession Number
- DB01655
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 276.1352
Monoisotopic: 276.024633148 - Chemical Formula
- C6H13O10P
- Synonyms
- 6-O-phosphono-L-gulonic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-keto-L-gulonate-6-phosphate decarboxylase UlaD Not Available Escherichia coli (strain K12) - 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
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- 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 monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharide phosphates
- Alternative Parents
- Hexoses / Medium-chain hydroxy acids and derivatives / Medium-chain fatty acids / Monoalkyl phosphates / Hydroxy fatty acids / Beta hydroxy acids and derivatives / Alpha hydroxy acids and derivatives / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives show 4 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl show 14 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- gulonic acid derivative (CHEBI:43824)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BIRSGZKFKXLSJQ-QTBDOELSSA-N
- InChI
- InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4-,5-/m0/s1
- IUPAC Name
- (2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexanoic acid
- SMILES
- O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O
References
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 20.7 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.5 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 184.98 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 49.14 m3·mol-1 Chemaxon Polarizability 21.39 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9798 Blood Brain Barrier + 0.8794 Caco-2 permeable - 0.782 P-glycoprotein substrate Non-substrate 0.6931 P-glycoprotein inhibitor I Non-inhibitor 0.9207 P-glycoprotein inhibitor II Non-inhibitor 0.9755 Renal organic cation transporter Non-inhibitor 0.9549 CYP450 2C9 substrate Non-substrate 0.8309 CYP450 2D6 substrate Non-substrate 0.848 CYP450 3A4 substrate Non-substrate 0.6411 CYP450 1A2 substrate Non-inhibitor 0.916 CYP450 2C9 inhibitor Non-inhibitor 0.9082 CYP450 2D6 inhibitor Non-inhibitor 0.9142 CYP450 2C19 inhibitor Non-inhibitor 0.9005 CYP450 3A4 inhibitor Non-inhibitor 0.945 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9867 Ames test Non AMES toxic 0.855 Carcinogenicity Non-carcinogens 0.7714 Biodegradation Ready biodegradable 0.8123 Rat acute toxicity 2.0431 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9785 hERG inhibition (predictor II) Non-inhibitor 0.9001
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4j-9430000000-e4198ba354325082e116 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004j-4490000000-da1004294ab62b3c9f27 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1190000000-46f9ba46e8470bb84e90 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-f7c5116d72b7323f74b3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9000000000-e6d1ef3b350f0fc8b516 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-5344fae4377ba9fec23e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-dcb603e2d6e9e719c6b3 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.8123 predictedDeepCCS 1.0 (2019) [M+H]+ 153.20839 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.7017 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Orotidine-5'-phosphate decarboxylase activity
- Specific Function
- Catalyzes the decarboxylation of 3-keto-L-gulonate-6-P into L-xylulose-5-P. Is involved in the anaerobic L-ascorbate utilization.
- Gene Name
- ulaD
- Uniprot ID
- P39304
- Uniprot Name
- 3-keto-L-gulonate-6-phosphate decarboxylase UlaD
- Molecular Weight
- 23577.835 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51