L-Xylulose 5-Phosphate
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Identification
- Generic Name
- L-Xylulose 5-Phosphate
- DrugBank Accession Number
- DB01923
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 230.1098
Monoisotopic: 230.01915384 - Chemical Formula
- C5H11O8P
- Synonyms
- Not Available
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
- 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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentose phosphates
- Alternative Parents
- Monosaccharide phosphates / Monoalkyl phosphates / Beta-hydroxy ketones / Acyloins / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acyloin / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy ketone / Beta-hydroxy ketone / Carbonyl group / Hydrocarbon derivative / Ketone / Monoalkyl phosphate
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- xylulose 5-phosphate (CHEBI:16593)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 60802-29-1
- InChI Key
- FNZLKVNUWIIPSJ-WHFBIAKZSA-N
- InChI
- InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m0/s1
- IUPAC Name
- {[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid
- SMILES
- [H][C@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 7uf3
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 26.1 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.8 Chemaxon logS -0.95 ALOGPS pKa (Strongest Acidic) 1.48 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 144.52 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 42.47 m3·mol-1 Chemaxon Polarizability 18.16 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
Property Value Probability Human Intestinal Absorption - 0.9113 Blood Brain Barrier + 0.84 Caco-2 permeable - 0.7284 P-glycoprotein substrate Non-substrate 0.6222 P-glycoprotein inhibitor I Non-inhibitor 0.8727 P-glycoprotein inhibitor II Non-inhibitor 0.9702 Renal organic cation transporter Non-inhibitor 0.9449 CYP450 2C9 substrate Non-substrate 0.7857 CYP450 2D6 substrate Non-substrate 0.8345 CYP450 3A4 substrate Non-substrate 0.5747 CYP450 1A2 substrate Non-inhibitor 0.9022 CYP450 2C9 inhibitor Non-inhibitor 0.8968 CYP450 2D6 inhibitor Non-inhibitor 0.9105 CYP450 2C19 inhibitor Non-inhibitor 0.8838 CYP450 3A4 inhibitor Non-inhibitor 0.9534 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9596 Ames test Non AMES toxic 0.8111 Carcinogenicity Non-carcinogens 0.686 Biodegradation Not ready biodegradable 0.5495 Rat acute toxicity 1.9462 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9494 hERG inhibition (predictor II) Non-inhibitor 0.8458
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9110000000-9d6e36635f79317effe3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-f978124b728221e7c93d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-074e7ff24efcc8d518d4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-00ffef4ac2a980d6a310 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-9000000000-43716d4842e8b44a540b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-f6780cb963b4a09ebe50 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]- 137.23872 predictedDeepCCS 1.0 (2019) [M+H]+ 139.63469 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.54724 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 16:52