Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-24 12:35:21 UTC |
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Update Date | 2022-09-22 18:35:00 UTC |
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HMDB ID | HMDB0304810 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pro-Ile |
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Description | Pro-Ile, also known as prolylisoleucine or L-pro-L-ile, 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. Pro-Ile has been detected, but not quantified in, milk (cow). This could make pro-ile a potential biomarker for the consumption of these foods. Pro-Ile is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Pro-Ile. |
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Structure | [H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1 |
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Synonyms | Value | Source |
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L-Pro-L-ile | ChEBI | N-L-Prolyl-L-isoleucine | ChEBI | PI | ChEBI | Prolylisoleucine | ChEBI |
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Chemical Formula | C11H20N2O3 |
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Average Molecular Weight | 228.292 |
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Monoisotopic Molecular Weight | 228.147392512 |
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IUPAC Name | (2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid |
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Traditional Name | (2S,3S)-2-{[hydroxy((2S)-pyrrolidin-2-yl)methylidene]amino}-3-methylpentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O |
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InChI Identifier | InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1 |
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InChI Key | OCYROESYHWUPBP-CIUDSAMLSA-N |
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Chemical Taxonomy |
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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
- N-acyl-l-alpha-amino acid
- Proline or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine-2-carboxamide
- Heterocyclic fatty acid
- Methyl-branched fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Pyrrolidine
- Amino acid
- Carboxamide group
- Carboxylic acid salt
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Azacycle
- Carboxylic acid
- Secondary aliphatic amine
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Secondary amine
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Organic salt
- Organic zwitterion
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Pro-Ile,3TMS,isomer #1 | CC[C@H](C)[C@H](N=C(O[Si](C)(C)C)[C@@H]1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1941.0 | Semi standard non polar | 33892256 | Pro-Ile,3TMS,isomer #1 | CC[C@H](C)[C@H](N=C(O[Si](C)(C)C)[C@@H]1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C | 1968.9 | Standard non polar | 33892256 | Pro-Ile,3TMS,isomer #1 | CC[C@H](C)[C@H](N=C(O[Si](C)(C)C)[C@@H]1CCCN1[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2410.8 | Standard polar | 33892256 | Pro-Ile,3TBDMS,isomer #1 | CC[C@H](C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2579.1 | Semi standard non polar | 33892256 | Pro-Ile,3TBDMS,isomer #1 | CC[C@H](C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2456.9 | Standard non polar | 33892256 | Pro-Ile,3TBDMS,isomer #1 | CC[C@H](C)[C@H](N=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2716.2 | Standard polar | 33892256 |
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