Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 12:35:47 UTC |
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Update Date | 2021-09-24 12:35:48 UTC |
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HMDB ID | HMDB0304811 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pro-Pro-Phe |
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Description | Pro-Pro-Phe 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-Pro-Phe has been detected, but not quantified in, milk (cow). This could make pro-pro-phe a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pro-Pro-Phe. |
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Structure | OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1 InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26) |
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Synonyms | Value | Source |
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2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoate | HMDB |
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Chemical Formula | C19H25N3O4 |
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Average Molecular Weight | 359.426 |
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Monoisotopic Molecular Weight | 359.184506297 |
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IUPAC Name | 2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid |
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Traditional Name | 2-({hydroxy[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-phenylpropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C1CCCN1 |
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InChI Identifier | InChI=1S/C19H25N3O4/c23-17(21-15(19(25)26)12-13-6-2-1-3-7-13)16-9-5-11-22(16)18(24)14-8-4-10-20-14/h1-3,6-7,14-16,20H,4-5,8-12H2,(H,21,23)(H,25,26) |
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InChI Key | NAIPAPCKKRCMBL-UHFFFAOYSA-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
- Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- Proline or derivatives
- Alpha-amino acid amide
- 3-phenylpropanoic-acid
- Alpha-amino acid or derivatives
- Amphetamine or derivatives
- N-acylpyrrolidine
- Pyrrolidine-2-carboxamide
- Pyrrolidine carboxylic acid or derivatives
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Pyrrolidine
- Carboxamide group
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Amino acid
- Azacycle
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Secondary amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Amine
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | 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-Pro-Phe,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C | 2968.7 | Semi standard non polar | 33892256 | Pro-Pro-Phe,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C | 2955.4 | Standard non polar | 33892256 | Pro-Pro-Phe,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C | 3778.6 | Standard polar | 33892256 | Pro-Pro-Phe,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C(C)(C)C | 3639.3 | Semi standard non polar | 33892256 | Pro-Pro-Phe,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C(C)(C)C | 3470.7 | Standard non polar | 33892256 | Pro-Pro-Phe,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C1CCCN1C(=O)C1CCCN1[Si](C)(C)C(C)(C)C | 3965.1 | Standard polar | 33892256 |
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