4-phospho-D-erythronic acid
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Identification
- Generic Name
- 4-phospho-D-erythronic acid
- DrugBank Accession Number
- DB03108
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 216.0832
Monoisotopic: 216.003503776 - Chemical Formula
- C4H9O8P
- Synonyms
- 4-Phospho-D-Erythronate
- 4-Phosphoerythronate
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibose-5-phosphate isomerase B Not Available Mycobacterium tuberculosis - 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 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
- Sugar acids and derivatives / Short-chain hydroxy acids and derivatives / Monoalkyl phosphates / Beta hydroxy acids and derivatives / Fatty acids and conjugates / Alpha hydroxy acids and derivatives / Secondary alcohols / 1,2-diols / Monocarboxylic acids and derivatives / Carboxylic acids show 3 more
- Substituents
- 1,2-diol / Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Alpha-hydroxy acid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid show 11 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 4-phosphoerythronic acid (CHEBI:49003)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZCZXOHUILRHRQJ-PWNYCUMCSA-N
- InChI
- InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3-/m1/s1
- IUPAC Name
- (2R,3R)-2,3-dihydroxy-4-(phosphonooxy)butanoic acid
- SMILES
- [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C03393
- PubChem Compound
- 449304
- PubChem Substance
- 46506820
- ChemSpider
- 395873
- ChEBI
- 49003
- ChEMBL
- CHEMBL1160945
- ZINC
- ZINC000003869897
- PDBe Ligand
- DEZ
- PDB Entries
- 2bet
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 19.6 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.3 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.47 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 144.52 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 37.22 m3·mol-1 Chemaxon Polarizability 15.98 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 splash10-0002-9300000000-6fa3e5b82781cb309499 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-7f91645917d0a176ef43 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-9000000000-c84b69c34730d120f286 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9100000000-29c4b28fb1897da1b436 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4f7c75bb721ac148a7fa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-ede313208748d6fc7ae5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-9000000000-ca2d338fccb0007933ad 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]- 146.3926884 predictedDarkChem Lite v0.1.0 [M-H]- 133.57422 predictedDeepCCS 1.0 (2019) [M+H]+ 146.0043884 predictedDarkChem Lite v0.1.0 [M+H]+ 135.64198 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.5226884 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.55452 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsRibose-5-phosphate isomerase B
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the interconversion of ribulose-5-P and ribose-5-P. It has not isomerase activity towards D-allose 6-phosphate.
- Specific Function
- Ribose-5-phosphate isomerase activity
- Gene Name
- rpiB
- Uniprot ID
- P9WKD7
- Uniprot Name
- Ribose-5-phosphate isomerase B
- Molecular Weight
- 17277.355 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52