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 20:20:41 UTC |
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Update Date | 2021-09-26 23:15:46 UTC |
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HMDB ID | HMDB0258666 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one |
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Description | 3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one, also known as ta 993, (cis-(+-)) maleate or 5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid, belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). Based on a literature review a small amount of articles have been published on 3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Acetoxy-5-(2-(dimethylamino)ethyl)-2,3-dihydro-8-methyl-2-(4-methylphenyl)-1,5-benzothiazepin-4(5H)-one 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 | CN(C)CCN1C2=C(SC(C(OC(C)=O)C1=O)C1=CC=C(C)C=C1)C=C(C)C=C2 InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3 |
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Synonyms | Value | Source |
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5-[2-(Dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetic acid | HMDB | TA 993, (cis-(+-)) maleate | HMDB | TA 993, (cis-(-)) fumarate | HMDB | TA 993, (cis-(-)) fumarate 1:1 | HMDB |
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Chemical Formula | C23H28N2O3S |
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Average Molecular Weight | 412.55 |
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Monoisotopic Molecular Weight | 412.182063944 |
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IUPAC Name | 5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate |
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Traditional Name | 5-[2-(dimethylamino)ethyl]-8-methyl-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCN1C2=C(SC(C(OC(C)=O)C1=O)C1=CC=C(C)C=C1)C=C(C)C=C2 |
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InChI Identifier | InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3 |
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InChI Key | FVGKAJGOHWOXLU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazepines |
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Sub Class | Not Available |
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Direct Parent | Benzothiazepines |
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Alternative Parents | |
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Substituents | - Benzothiazepine
- Aryl thioether
- Alkylarylthioether
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Tertiary aliphatic amine
- Tertiary amine
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Amino acid or derivatives
- Azacycle
- Thioether
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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