| Record Information |
|---|
| Version |
3.5 |
| Creation Date |
2006-08-12 14:34:59 -0600 |
| Update Date |
2013-02-08 17:12:33 -0700 |
| HMDB ID |
HMDB03426 |
| Secondary Accession Numbers |
None |
| Metabolite Identification |
|---|
| Common Name |
Pantetheine |
| Description |
Pantetheine is the mercaptoethyl conjugated amide analogue of pantothenic acid (Vitamin B5). The dimer of this compound, pantethine is more commonly known, and is considered to be a more potent form of vitamin B5 than pantothenic acid. Pantetheine is an intermediate in the production of Coenzyme A by the body. An intermediate in the pathway of coenzyme A formation in mammalian liver and some microorganisms. |
| Structure |
Download:
MOL |
SDF |
SMILES |
InChI
Display:
2D Structure |
3D Structure
|
| Synonyms |
- (R)-Pantetheine
- D-Pantetheine
- Lactobacillus bulgaricus factor
- LBF
- Pantotheine
|
| Chemical Formula |
C11H22N2O4S |
| Average Molecular Weight |
278.368 |
| Monoisotopic Molecular Weight |
278.130027892 |
| IUPAC Name |
2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide |
| Traditional IUPAC Name |
pantetheine |
| CAS Registry Number |
496-65-1 |
| SMILES |
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS |
| InChI Identifier |
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17) |
| InChI Key |
ZNXZGRMVNNHPCA-UHFFFAOYSA-N |
| Chemical Taxonomy |
|---|
| Kingdom |
Organic Compounds |
| Super Class |
Organic Acids and Derivatives |
| Class |
Carboxylic Acids and Derivatives |
| Sub Class |
Carboxylic Acid Derivatives |
| Other Descriptors |
- Organic Compounds
- Secondary Alcohols
- a small molecule(Cyc)
|
| Substituents |
- Alkylthiol
- Primary Alcohol
- Thiol (Sulfanyl Compound)
|
| Direct Parent |
Secondary Carboxylic Acid Amides |
| Ontology |
|---|
| Status |
Expected and Not Quantified |
| Origin |
|
| Biofunction |
- Component of Pantothenate and CoA biosynthesis
|
| Application |
Not Available |
| Cellular locations |
- Cytoplasm (predicted from logP)
|
| Physical Properties |
|---|
| State |
Solid |
| Experimental Properties |
| Property |
Value |
Reference |
| Melting Point |
Not Available |
Not Available |
| Boiling Point |
Not Available |
Not Available |
| Water Solubility |
Not Available |
Not Available |
| LogP |
Not Available |
Not Available |
|
| Predicted Properties |
|
| Spectra |
|---|
|
Not Available
|
| Biological Properties |
|---|
| Cellular Locations |
- Cytoplasm (predicted from logP)
|
| Biofluid Locations |
Not Available
|
| Tissue Location |
Not Available
|
| Pathways |
|
| Normal Concentrations |
|---|
|
Not Available |
| Abnormal Concentrations |
|---|
|
Not Available |
| Associated Disorders and Diseases |
|---|
| Disease References |
None |
| Associated OMIM IDs |
None |
| External Links |
|---|
| DrugBank ID |
Not Available |
| Phenol Explorer Compound ID |
Not Available |
| Phenol Explorer Metabolite ID |
Not Available |
| FoodDB ID |
FDB023172 |
| KNApSAcK ID |
Not Available |
| Chemspider ID |
466  |
| KEGG Compound ID |
C00831 |
| BioCyc ID |
PANTETHEINE-P |
| BiGG ID |
36144 |
| Wikipedia Link |
Pantetheine |
| NuGOwiki Link |
HMDB03426 |
| Metagene Link |
HMDB03426 |
| METLIN ID |
6928 |
| PubChem Compound |
479 |
| PDB ID |
Not Available |
| ChEBI ID |
16753 |
| References |
|---|
| Synthesis Reference |
Mandel, Alexander L.; La Clair, James J.; Burkart, Michael D. Modular Synthesis of Pantetheine and Phosphopantetheine. Organic Letters (2004), 6(26), 4801-4803. |
| Material Safety Data Sheet (MSDS) |
Not Available
|
| General References |
Not Available |
