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 13:38:31 UTC |
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Update Date | 2021-09-26 23:08:20 UTC |
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HMDB ID | HMDB0254377 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid |
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Description | 9-{[2-(acetylsulfanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0²,⁷]pentadeca-1(15),11,13-triene-6-carboxylic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 9-{[2-(acetylsulfanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0²,⁷]pentadeca-1(15),11,13-triene-6-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4s,7s,12br)-7-[[(2r)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1h-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic 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 | CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33) |
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Synonyms | Value | Source |
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9-{[2-(acetylsulfanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate | Generator | 9-{[2-(acetylsulphanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylate | Generator | 9-{[2-(acetylsulphanyl)-1-hydroxy-3-phenylpropylidene]amino}-8-oxo-7-azatricyclo[9.4.0.0,]pentadeca-1(15),11,13-triene-6-carboxylic acid | Generator | (4S,7S,12BR)-7-[[(2R)-2-Acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate | Generator | (4S,7S,12BR)-7-[[(2R)-2-Acetylsulphanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylate | Generator | (4S,7S,12BR)-7-[[(2R)-2-Acetylsulphanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid | Generator |
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Chemical Formula | C26H28N2O5S |
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Average Molecular Weight | 480.58 |
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Monoisotopic Molecular Weight | 480.171893184 |
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IUPAC Name | 9-[2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid |
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Traditional Name | 9-[2-(acetylsulfanyl)-3-phenylpropanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O |
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InChI Identifier | InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33) |
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InChI Key | AIEZUMPHACQOGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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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 | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - N-acyl-alpha amino acid or derivatives
- Benzazepine
- Piperidinecarboxylic acid
- Azepine
- Monocyclic benzene moiety
- Piperidine
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Carbothioic s-ester
- Thiocarboxylic acid ester
- Thiocarboxylic acid or derivatives
- Propargyl-type 1,3-dipolar organic compound
- Organoheterocyclic compound
- Azacycle
- Organic 1,3-dipolar compound
- Sulfenyl compound
- Carboximidic acid
- Carboximidic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organosulfur compound
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid | CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O | 4888.9 | Standard polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid | CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O | 2945.4 | Standard non polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid | CC(=O)SC(CC1=CC=CC=C1)C(=O)NC1CC2=CC=CC=C2C2CCCC(N2C1=O)C(O)=O | 3984.4 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TMS,isomer #1 | CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C | 3716.6 | Semi standard non polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TMS,isomer #1 | CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C | 3691.3 | Standard non polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TMS,isomer #1 | CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C)N2C1=O)[Si](C)(C)C | 4921.9 | Standard polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TBDMS,isomer #1 | CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C | 4144.5 | Semi standard non polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TBDMS,isomer #1 | CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C | 4077.2 | Standard non polar | 33892256 | (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid,2TBDMS,isomer #1 | CC(=O)SC(CC1=CC=CC=C1)C(=O)N(C1CC2=CC=CC=C2C2CCCC(C(=O)O[Si](C)(C)C(C)(C)C)N2C1=O)[Si](C)(C)C(C)(C)C | 4939.2 | Standard polar | 33892256 |
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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 - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-9033600000-8b5fdf0152d59566b2da | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
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