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 L-pro-L-ile or PI, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 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 very few 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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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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 | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Tyrosine or derivatives
- Phenylalanine or derivatives
- Valine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- N-substituted-alpha-amino acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty amide
- N-acyl-amine
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Secondary carboxylic acid amide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Primary aliphatic amine
- Organonitrogen compound
- Carbonyl group
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 | |
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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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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 10V, Positive-QTOF | splash10-003r-4790000000-921116c2f011f773b371 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 20V, Positive-QTOF | splash10-0089-9200000000-11d9d4d193dfbbd382fb | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 40V, Positive-QTOF | splash10-05fu-9000000000-480a0109a00753562043 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 10V, Negative-QTOF | splash10-0059-0490000000-799a7ee9e975120be3f2 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 20V, Negative-QTOF | splash10-003r-4950000000-90041945068d2cf98e34 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 40V, Negative-QTOF | splash10-059x-9300000000-60275b631c4af791a535 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 10V, Positive-QTOF | splash10-00b9-7390000000-3752891ff25c3c979fe3 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 20V, Positive-QTOF | splash10-00e9-9220000000-198dd0d7cc42d32a4bbc | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 40V, Positive-QTOF | splash10-00dj-9000000000-f7e9a3bd76decbd0f54e | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 10V, Negative-QTOF | splash10-0002-9170000000-b8260505dee7a865aee9 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 20V, Negative-QTOF | splash10-0002-9300000000-d92acf010de122c49186 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pro-Ile 40V, Negative-QTOF | splash10-00ke-9200000000-2dc89e1e45dd1126c31a | 2021-10-22 | Wishart Lab | View Spectrum |
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