Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:25:43 UTC |
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Update date | 2015-07-21 06:57:33 UTC |
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Primary ID | FDB023172 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pantetheine |
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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. [HMDB] |
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CAS Number | 496-65-1 |
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Structure | |
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Synonyms | Synonym | Source |
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(R)-Pantetheine | HMDB | D-Pantetheine | HMDB | Lactobacillus bulgaricus factor | HMDB | LBF | HMDB | Pantotheine | HMDB | pantotheine | hmdb |
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Predicted Properties | |
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Chemical Formula | C11H22N2O4S |
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IUPAC name | 2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide |
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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) |
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InChI Key | ZNXZGRMVNNHPCA-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS |
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Average Molecular Weight | 278.368 |
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Monoisotopic Molecular Weight | 278.130027892 |
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Classification |
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Description | Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Fatty amide
- Monosaccharide
- N-acyl-amine
- Fatty acyl
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Alkylthiol
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Pantetheine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0irr-9850000000-e4fcca3c68a52e72a3da | Spectrum | Predicted GC-MS | Pantetheine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9522200000-170f850fbccf97bf4dfb | Spectrum | Predicted GC-MS | Pantetheine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01t9-5690000000-a5cb9d4433d26f7a2ac0 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01t9-9410000000-895050a718b98df8818e | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0hbc-9200000000-c3a563dd190af4f15252 | 2015-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2390000000-5ca6485cda20e56cabaf | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03ka-6950000000-b90e9c6f3732fa15365a | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-9300000000-12baf4bf4d07fb8992b4 | 2015-09-15 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0190000000-74102e0d21631b5f176c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-2900000000-8b6fdd5f7342396d976f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kg-8910000000-5a7f4294d5361d3252db | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0290000000-e6596ba35ea7b2d6a1bb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004j-6930000000-cd8c5ecad3eccc49fbb7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9400000000-9b89efff76cf7f21adb4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 466 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00831 |
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Pubchem Compound ID | 479 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16753 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB03426 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 36144 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Pantetheine |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Pantothenate kinase 4 | PANK4 | Q9NVE7 | Pantothenate kinase 1 | PANK1 | Q8TE04 | Pantothenate kinase 3 | PANK3 | Q9H999 | Pantetheinase | VNN1 | O95497 |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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