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Ribulose-5-Phosphate

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Identification

Generic Name
Ribulose-5-Phosphate
DrugBank Accession Number
DB04034
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 230.1098
Monoisotopic: 230.01915384
Chemical Formula
C5H11O8P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
PathwayCategory
Glucose-6-phosphate Dehydrogenase DeficiencyDisease
Pentose Phosphate PathwayMetabolic
Ribose-5-phosphate Isomerase DeficiencyDisease
Transaldolase DeficiencyDisease
Warburg EffectMetabolic
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:16332)
Affected organisms
Not Available

Chemical Identifiers

UNII
6MF87847MR
CAS number
Not Available
InChI Key
FNZLKVNUWIIPSJ-RFZPGFLSSA-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-/m1/s1
IUPAC Name
{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]oxy}phosphonic acid
SMILES
OCC(=O)[C@@H](O)[C@H](O)COP(O)(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0000868
KEGG Compound
C00231
PubChem Compound
439190
PubChem Substance
46509199
ChemSpider
388330
ChEBI
16332
ZINC
ZINC000030320708
PDBe Ligand
5SP
PDB Entries
3lqu / 3ovr / 5i5e / 6tj9 / 7uf2

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
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
Polarizability18.05 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9292
Blood Brain Barrier+0.744
Caco-2 permeable-0.7495
P-glycoprotein substrateNon-substrate0.6599
P-glycoprotein inhibitor INon-inhibitor0.8451
P-glycoprotein inhibitor IINon-inhibitor0.8869
Renal organic cation transporterNon-inhibitor0.9382
CYP450 2C9 substrateNon-substrate0.8389
CYP450 2D6 substrateNon-substrate0.835
CYP450 3A4 substrateNon-substrate0.6555
CYP450 1A2 substrateNon-inhibitor0.8954
CYP450 2C9 inhibitorNon-inhibitor0.8901
CYP450 2D6 inhibitorNon-inhibitor0.9127
CYP450 2C19 inhibitorNon-inhibitor0.8641
CYP450 3A4 inhibitorNon-inhibitor0.9248
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9832
Ames testNon AMES toxic0.8462
CarcinogenicityNon-carcinogens0.6979
BiodegradationReady biodegradable0.5877
Rat acute toxicity2.0760 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.933
hERG inhibition (predictor II)Non-inhibitor0.8483
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0592-9800000000-d336b0e2eff1402939d8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9110000000-9d6e36635f79317effe3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-f978124b728221e7c93d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-00ffef4ac2a980d6a310
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-074e7ff24efcc8d518d4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-f6780cb963b4a09ebe50
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9000000000-43716d4842e8b44a540b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-148.0211667
predicted
DarkChem Lite v0.1.0
[M-H]-148.0029667
predicted
DarkChem Lite v0.1.0
[M-H]-135.68608
predicted
DeepCCS 1.0 (2019)
[M+H]+149.7399667
predicted
DarkChem Lite v0.1.0
[M+H]+148.5234667
predicted
DarkChem Lite v0.1.0
[M+H]+138.04411
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.0657667
predicted
DarkChem Lite v0.1.0
[M+Na]+148.4664667
predicted
DarkChem Lite v0.1.0
[M+Na]+144.13737
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-keto-L-gulonate-6-phosphate decarboxylase UlaD
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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52