L-Xylulose 5-Phosphate

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
L-Xylulose 5-Phosphate
Accession Number
DB01923  (EXPT02069)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
60802-29-1
Weight
Average: 230.1098
Monoisotopic: 230.01915384
Chemical Formula
C5H11O8P
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U3-keto-L-gulonate-6-phosphate decarboxylase UlaDNot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C03291
PubChem Compound
23615404
PubChem Substance
46506994
ChEBI
16593
HET
LX1

Clinical Trials

Clinical Trials
Not Available

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 Solubility26.1 mg/mLALOGPS
logP-1.8ALOGPS
logP-2.8ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area144.52 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.47 m3·mol-1ChemAxon
Polarizability18.16 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9113
Blood Brain Barrier+0.84
Caco-2 permeable-0.7284
P-glycoprotein substrateNon-substrate0.6222
P-glycoprotein inhibitor INon-inhibitor0.8727
P-glycoprotein inhibitor IINon-inhibitor0.9702
Renal organic cation transporterNon-inhibitor0.9449
CYP450 2C9 substrateNon-substrate0.7857
CYP450 2D6 substrateNon-substrate0.8345
CYP450 3A4 substrateNon-substrate0.5747
CYP450 1A2 substrateNon-inhibitor0.9022
CYP450 2C9 inhibitorNon-inhibitor0.8968
CYP450 2D6 inhibitorNon-inhibitor0.9105
CYP450 2C19 inhibitorNon-inhibitor0.8838
CYP450 3A4 inhibitorNon-inhibitor0.9534
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9596
Ames testNon AMES toxic0.8111
CarcinogenicityNon-carcinogens0.686
BiodegradationNot ready biodegradable0.5495
Rat acute toxicity1.9462 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9494
hERG inhibition (predictor II)Non-inhibitor0.8458
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-3790000000-2c11b3331f617fcac827
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0btd-9710000000-28813a9eaf50967c87e7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-5ba5e3b7a9495a17a555
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-9520000000-88185c13004c51d8fbb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-4b58e89007a1a7f893dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-8cddc9cbb874799a0ced

Taxonomy

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
Pentose phosphate / Pentose-5-phosphate / Monosaccharide phosphate / Monoalkyl phosphate / Acyloin / Beta-hydroxy ketone / Organic phosphoric acid derivative / Alkyl phosphate / Phosphoric acid ester / Alpha-hydroxy ketone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
xylulose 5-phosphate (CHEBI:16593)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:24