Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:32:24 UTC |
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Update date | 2019-11-26 03:21:26 UTC |
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Primary ID | FDB027946 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | L-Isoleucyl-L-proline |
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Description | L-isoleucyl-L-proline 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. L-isoleucyl-L-proline is a very strong basic compound (based on its pKa). L-isoleucyl-L-proline has been detected, but not quantified in, milk (cow). This could make L-isoleucyl-L-proline a potential biomarker for the consumption of these foods. |
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CAS Number | 556-50-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H20N2O3 |
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IUPAC name | 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylic acid |
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InChI Identifier | InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16) |
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InChI Key | BBIXOODYWPFNDT-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)C(N)C(=O)N1CCCC1C(O)=O |
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Average Molecular Weight | 228.2881 |
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Monoisotopic Molecular Weight | 228.147392516 |
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Classification |
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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. |
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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 | Dipeptides |
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Alternative Parents | |
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Substituents | - Alpha-dipeptide
- Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Proline or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- N-acylpyrrolidine
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Amino acid or derivatives
- Amino acid
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Azacycle
- Carboxylic acid
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Primary aliphatic amine
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | L-Isoleucyl-L-proline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9600000000-aa2b073e85ccba033753 | Spectrum | Predicted GC-MS | L-Isoleucyl-L-proline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9820000000-5d880d67f8dc4e24eea2 | 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 | splash10-01t9-2290000000-8a0b22506fb6c3f4d0dc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-9200000000-00d5d55a423ac7a81b7c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-9000000000-9a03058d33f9b6f47530 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0690000000-fb3b413f1a1f10cf78c5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01si-3930000000-5cfe1fde7a78dd0b766d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0971-9300000000-3c38951f91f1d27b7556 | 2017-09-01 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 303813 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 342734 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB28915 |
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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 | Not Available |
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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 | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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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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