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 21:39:20 UTC |
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Update Date | 2022-11-23 22:29:20 UTC |
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HMDB ID | HMDB0259177 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Trichostatin A |
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Description | N-hydroxy7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on N-hydroxy7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trichostatin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trichostatin A 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(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20) |
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Synonyms | Value | Source |
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N-Hydroxy7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienimidate | Generator |
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Chemical Formula | C17H22N2O3 |
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Average Molecular Weight | 302.374 |
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Monoisotopic Molecular Weight | 302.163042576 |
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IUPAC Name | 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide |
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Traditional Name | 7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide |
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CAS Registry Number | Not Available |
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SMILES | CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C |
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InChI Identifier | InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20) |
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InChI Key | RTKIYFITIVXBLE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Phenylpropane
- Benzoyl
- Tertiary aliphatic/aromatic amine
- Aniline or substituted anilines
- Dialkylarylamine
- Aryl alkyl ketone
- Monocyclic benzene moiety
- Benzenoid
- Tertiary amine
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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trichostatin A,1TMS,isomer #1 | CC(C=CC(=O)N(O)[Si](C)(C)C)=CC(C)C(=O)C1=CC=C(N(C)C)C=C1 | 2983.1 | Semi standard non polar | 33892256 | trichostatin A,1TMS,isomer #1 | CC(C=CC(=O)N(O)[Si](C)(C)C)=CC(C)C(=O)C1=CC=C(N(C)C)C=C1 | 2760.6 | Standard non polar | 33892256 | trichostatin A,1TMS,isomer #1 | CC(C=CC(=O)N(O)[Si](C)(C)C)=CC(C)C(=O)C1=CC=C(N(C)C)C=C1 | 3425.9 | Standard polar | 33892256 | trichostatin A,1TBDMS,isomer #1 | CC(C=CC(=O)N(O)[Si](C)(C)C(C)(C)C)=CC(C)C(=O)C1=CC=C(N(C)C)C=C1 | 3210.0 | Semi standard non polar | 33892256 | trichostatin A,1TBDMS,isomer #1 | CC(C=CC(=O)N(O)[Si](C)(C)C(C)(C)C)=CC(C)C(=O)C1=CC=C(N(C)C)C=C1 | 2959.0 | Standard non polar | 33892256 | trichostatin A,1TBDMS,isomer #1 | CC(C=CC(=O)N(O)[Si](C)(C)C(C)(C)C)=CC(C)C(=O)C1=CC=C(N(C)C)C=C1 | 3446.3 | Standard polar | 33892256 |
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