Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:59:04 UTC |
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Update Date | 2021-09-26 22:57:43 UTC |
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HMDB ID | HMDB0247830 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid |
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Description | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid, also known as temocaprilat, 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. Based on a literature review very few articles have been published on (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[(2s,6r)-4-(carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC(=O)CN1CC(SCC(NC(CCC2=CC=CC=C2)C(O)=O)C1=O)C1=CC=CS1 InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28) |
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Synonyms | Value | Source |
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(2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoate | Generator | Temocaprilat | HMDB |
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Chemical Formula | C21H24N2O5S2 |
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Average Molecular Weight | 448.55 |
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Monoisotopic Molecular Weight | 448.112664229 |
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IUPAC Name | 2-{[4-(carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid |
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Traditional Name | 2-{[4-(carboxymethyl)-5-oxo-2-(thiophen-2-yl)-1,4-thiazepan-6-yl]amino}-4-phenylbutanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CN1CC(SCC(NC(CCC2=CC=CC=C2)C(O)=O)C1=O)C1=CC=CS1 |
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InChI Identifier | InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28) |
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InChI Key | KZVWEOXAPZXAFB-UHFFFAOYSA-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
- Alpha-amino acid
- Alpha-amino acid or derivatives
- Aralkylamine
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Thiophene
- Amino acid or derivatives
- Carboxamide group
- Amino acid
- Lactam
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid
- Thioether
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN1CC(C2=CC=CS2)SCC(N(C(CCC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=O | 3718.0 | Semi standard non polar | 33892256 | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN1CC(C2=CC=CS2)SCC(N(C(CCC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=O | 3560.8 | Standard non polar | 33892256 | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN1CC(C2=CC=CS2)SCC(N(C(CCC2=CC=CC=C2)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C1=O | 4561.0 | Standard polar | 33892256 | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN1CC(C2=CC=CS2)SCC(N(C(CCC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O | 4294.1 | Semi standard non polar | 33892256 | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN1CC(C2=CC=CS2)SCC(N(C(CCC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O | 4208.0 | Standard non polar | 33892256 | (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN1CC(C2=CC=CS2)SCC(N(C(CCC2=CC=CC=C2)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=O | 4642.6 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-4923500000-7a96b49eaaf11a1401f1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid 10V, Positive-QTOF | splash10-0002-0000900000-3000c0fbd2920e89468a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid 20V, Positive-QTOF | splash10-0pb9-0659500000-cea0f106026cd4a3193c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid 40V, Positive-QTOF | splash10-016r-2950000000-47e33b430aa0a57ae49a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid 10V, Negative-QTOF | splash10-0002-0000900000-45c9ae9553f95b79274e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid 20V, Negative-QTOF | splash10-0pdi-1298700000-d2ef7ab842716e1baa41 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S)-2-[[(2S,6R)-4-(Carboxymethyl)-5-oxo-2-(2-thienyl)-1,4-thiazepan-6-yl]amino]-4-phenyl-butanoic acid 40V, Negative-QTOF | splash10-002f-4890000000-0fbd8b4b1522d7fc56de | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 3686220 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 4488490 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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