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 15:59:31 UTC |
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Update Date | 2021-09-26 23:11:16 UTC |
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HMDB ID | HMDB0255963 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Omapatrilat |
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Description | 4-[(1-hydroxy-3-phenyl-2-sulfanylpropylidene)amino]-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid 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 4-[(1-hydroxy-3-phenyl-2-sulfanylpropylidene)amino]-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Omapatrilat is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Omapatrilat 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)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N12 InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25) |
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Synonyms | Value | Source |
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4-[(1-Hydroxy-3-phenyl-2-sulfanylpropylidene)amino]-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate | Generator | 4-[(1-Hydroxy-3-phenyl-2-sulphanylpropylidene)amino]-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylate | Generator | 4-[(1-Hydroxy-3-phenyl-2-sulphanylpropylidene)amino]-5-oxo-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid | Generator |
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Chemical Formula | C19H24N2O4S2 |
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Average Molecular Weight | 408.53 |
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Monoisotopic Molecular Weight | 408.117749609 |
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IUPAC Name | 5-oxo-4-(3-phenyl-2-sulfanylpropanamido)-octahydro-2H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid |
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Traditional Name | 5-oxo-4-(3-phenyl-2-sulfanylpropanamido)-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N12 |
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InChI Identifier | InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25) |
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InChI Key | LVRLSYPNFFBYCZ-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
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- Piperidinecarboxylic acid
- Monocyclic benzene moiety
- Fatty amide
- Piperidine
- Benzenoid
- Fatty acyl
- Tertiary carboxylic acid amide
- Secondary carboxylic acid amide
- Carboxamide group
- Lactam
- Alkylthiol
- Hemithioaminal
- Thioether
- Azacycle
- Organoheterocyclic compound
- Dialkylthioether
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Organic oxide
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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Omapatrilat,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N21 | 3390.6 | Semi standard non polar | 33892256 | Omapatrilat,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N21 | 3133.4 | Standard non polar | 33892256 | Omapatrilat,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N21 | 4815.0 | Standard polar | 33892256 | Omapatrilat,1TMS,isomer #2 | C[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)NC1CCSC2CCCC(C(=O)O)N2C1=O | 3465.7 | Semi standard non polar | 33892256 | Omapatrilat,1TMS,isomer #2 | C[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)NC1CCSC2CCCC(C(=O)O)N2C1=O | 3238.5 | Standard non polar | 33892256 | Omapatrilat,1TMS,isomer #2 | C[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)NC1CCSC2CCCC(C(=O)O)N2C1=O | 4968.2 | Standard polar | 33892256 | Omapatrilat,1TMS,isomer #3 | C[Si](C)(C)N(C(=O)C(S)CC1=CC=CC=C1)C1CCSC2CCCC(C(=O)O)N2C1=O | 3391.5 | Semi standard non polar | 33892256 | Omapatrilat,1TMS,isomer #3 | C[Si](C)(C)N(C(=O)C(S)CC1=CC=CC=C1)C1CCSC2CCCC(C(=O)O)N2C1=O | 3157.8 | Standard non polar | 33892256 | Omapatrilat,1TMS,isomer #3 | C[Si](C)(C)N(C(=O)C(S)CC1=CC=CC=C1)C1CCSC2CCCC(C(=O)O)N2C1=O | 4829.2 | Standard polar | 33892256 | Omapatrilat,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C)C(=O)N21 | 3385.3 | Semi standard non polar | 33892256 | Omapatrilat,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C)C(=O)N21 | 3286.5 | Standard non polar | 33892256 | Omapatrilat,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C)C(=O)N21 | 4749.2 | Standard polar | 33892256 | Omapatrilat,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(S)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N21 | 3314.9 | Semi standard non polar | 33892256 | Omapatrilat,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(S)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N21 | 3223.8 | Standard non polar | 33892256 | Omapatrilat,2TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(S)CC3=CC=CC=C3)[Si](C)(C)C)C(=O)N21 | 4543.1 | Standard polar | 33892256 | Omapatrilat,2TMS,isomer #3 | C[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)N(C1CCSC2CCCC(C(=O)O)N2C1=O)[Si](C)(C)C | 3387.4 | Semi standard non polar | 33892256 | Omapatrilat,2TMS,isomer #3 | C[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)N(C1CCSC2CCCC(C(=O)O)N2C1=O)[Si](C)(C)C | 3315.6 | Standard non polar | 33892256 | Omapatrilat,2TMS,isomer #3 | C[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)N(C1CCSC2CCCC(C(=O)O)N2C1=O)[Si](C)(C)C | 4759.0 | Standard polar | 33892256 | Omapatrilat,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C)[Si](C)(C)C)C(=O)N21 | 3339.8 | Semi standard non polar | 33892256 | Omapatrilat,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C)[Si](C)(C)C)C(=O)N21 | 3355.5 | Standard non polar | 33892256 | Omapatrilat,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C)[Si](C)(C)C)C(=O)N21 | 4412.7 | Standard polar | 33892256 | Omapatrilat,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N21 | 3652.4 | Semi standard non polar | 33892256 | Omapatrilat,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N21 | 3378.7 | Standard non polar | 33892256 | Omapatrilat,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(S)CC3=CC=CC=C3)C(=O)N21 | 4879.7 | Standard polar | 33892256 | Omapatrilat,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)NC1CCSC2CCCC(C(=O)O)N2C1=O | 3716.4 | Semi standard non polar | 33892256 | Omapatrilat,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)NC1CCSC2CCCC(C(=O)O)N2C1=O | 3454.7 | Standard non polar | 33892256 | Omapatrilat,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)NC1CCSC2CCCC(C(=O)O)N2C1=O | 4994.6 | Standard polar | 33892256 | Omapatrilat,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)C(S)CC1=CC=CC=C1)C1CCSC2CCCC(C(=O)O)N2C1=O | 3641.2 | Semi standard non polar | 33892256 | Omapatrilat,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)C(S)CC1=CC=CC=C1)C1CCSC2CCCC(C(=O)O)N2C1=O | 3379.7 | Standard non polar | 33892256 | Omapatrilat,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)C(S)CC1=CC=CC=C1)C1CCSC2CCCC(C(=O)O)N2C1=O | 4857.3 | Standard polar | 33892256 | Omapatrilat,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C(C)(C)C)C(=O)N21 | 3835.7 | Semi standard non polar | 33892256 | Omapatrilat,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C(C)(C)C)C(=O)N21 | 3697.4 | Standard non polar | 33892256 | Omapatrilat,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(NC(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C(C)(C)C)C(=O)N21 | 4794.5 | Standard polar | 33892256 | Omapatrilat,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(S)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N21 | 3772.1 | Semi standard non polar | 33892256 | Omapatrilat,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(S)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N21 | 3651.2 | Standard non polar | 33892256 | Omapatrilat,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(S)CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N21 | 4601.3 | Standard polar | 33892256 | Omapatrilat,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)N(C1CCSC2CCCC(C(=O)O)N2C1=O)[Si](C)(C)C(C)(C)C | 3872.9 | Semi standard non polar | 33892256 | Omapatrilat,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)N(C1CCSC2CCCC(C(=O)O)N2C1=O)[Si](C)(C)C(C)(C)C | 3727.0 | Standard non polar | 33892256 | Omapatrilat,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)SC(CC1=CC=CC=C1)C(=O)N(C1CCSC2CCCC(C(=O)O)N2C1=O)[Si](C)(C)C(C)(C)C | 4782.5 | Standard polar | 33892256 | Omapatrilat,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N21 | 4002.5 | Semi standard non polar | 33892256 | Omapatrilat,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N21 | 3952.7 | Standard non polar | 33892256 | Omapatrilat,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCCC2SCCC(N(C(=O)C(CC3=CC=CC=C3)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N21 | 4512.9 | Standard polar | 33892256 |
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