| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2020-04-06 12:09:00 UTC |
|---|
| Update date | 2020-04-06 23:43:22 UTC |
|---|
| Primary ID | FDB112034 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Prolyl-Serine |
|---|
| Description | Prolyl-Serine, also known as p-S dipeptide or L-prolyl-L-serine, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Prolyl-Serine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make prolyl-serine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Prolyl-Serine. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| L-Prolyl-L-serine | HMDB | | p-S Dipeptide | HMDB | | Pro-ser | HMDB | | Proline serine dipeptide | HMDB | | Proline-serine dipeptide | HMDB | | Prolylserine | HMDB | | PS Dipeptide | HMDB | | 3-Hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}propanoate | HMDB | | Prolyl-serine | MeSH |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C8H14N2O4 |
|---|
| IUPAC name | 3-hydroxy-2-[(pyrrolidin-2-yl)formamido]propanoic acid |
|---|
| InChI Identifier | InChI=1S/C8H14N2O4/c11-4-6(8(13)14)10-7(12)5-2-1-3-9-5/h5-6,9,11H,1-4H2,(H,10,12)(H,13,14) |
|---|
| InChI Key | AFWBWPCXSWUCLB-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | OCC(NC(=O)C1CCCN1)C(O)=O |
|---|
| Average Molecular Weight | 202.2078 |
|---|
| Monoisotopic Molecular Weight | 202.095356946 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | Dipeptides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alpha-dipeptide
- Proline or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Serine or derivatives
- Alpha-amino acid or derivatives
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- Beta-hydroxy acid
- Hydroxy acid
- Pyrrolidine
- Amino acid or derivatives
- Amino acid
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Secondary aliphatic amine
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Monocarboxylic acid or derivatives
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Prolyl-Serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dj-9200000000-a2e1c43a60d998ade870 | Spectrum | | Predicted GC-MS | Prolyl-Serine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-4911000000-62f941df9c46d42b32a6 | Spectrum | | Predicted GC-MS | Prolyl-Serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f79-8960000000-00d20447c8194c18c59e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9100000000-c4faed593d29fa3f88db | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-6c9be2c12ee63027f241 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0970000000-2a87d4ea4e3edd70878c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kh0-2910000000-f01c94896906425edddc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0m4x-9100000000-b0551484143a8f22961f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006t-9000000000-78859c2e610cdd14b9a3 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-7a5c6955a88a797e0cd7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-d45e95ab488065eef638 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3970000000-eec432cf112f7acdcd45 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-a033727829f70a61d04a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00y0-9000000000-806ab4917bf004779efc | 2021-09-24 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | Not Available |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
