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 11:41:13 UTC |
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Update Date | 2022-11-23 22:13:43 UTC |
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HMDB ID | HMDB0253300 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hydroxytyrosyl acetate |
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Description | acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxytyrosyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxytyrosyl acetate 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)OC(=O)C(CC1=CC=C(O)C=C1)NO InChI=1S/C11H13NO5/c1-7(13)17-11(15)10(12-16)6-8-2-4-9(14)5-3-8/h2-5,10,12,14,16H,6H2,1H3 |
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Synonyms | Value | Source |
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Acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid | Generator | Hydroxytyrosyl acetic acid | Generator |
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Chemical Formula | C11H13NO5 |
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Average Molecular Weight | 239.227 |
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Monoisotopic Molecular Weight | 239.079372523 |
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IUPAC Name | acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate |
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Traditional Name | acetyl 2-(N-hydroxyamino)-3-(4-hydroxyphenyl)propanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC(=O)C(CC1=CC=C(O)C=C1)NO |
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InChI Identifier | InChI=1S/C11H13NO5/c1-7(13)17-11(15)10(12-16)6-8-2-4-9(14)5-3-8/h2-5,10,12,14,16H,6H2,1H3 |
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InChI Key | CORWMXUWZOELDN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Tyrosine and derivatives |
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Alternative Parents | |
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Substituents | - Tyrosine or derivatives
- Phenylalanine or derivatives
- Amphetamine or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Dicarboxylic acid or derivatives
- Monocyclic benzene moiety
- Carboxylic acid anhydride
- N-organohydroxylamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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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hydroxytyrosyl acetate,2TMS,isomer #1 | CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(O)[Si](C)(C)C | 2088.1 | Semi standard non polar | 33892256 | hydroxytyrosyl acetate,2TMS,isomer #1 | CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(O)[Si](C)(C)C | 2060.6 | Standard non polar | 33892256 | hydroxytyrosyl acetate,2TMS,isomer #1 | CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(O)[Si](C)(C)C | 2816.4 | Standard polar | 33892256 | hydroxytyrosyl acetate,2TBDMS,isomer #1 | CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(O)[Si](C)(C)C(C)(C)C | 2595.8 | Semi standard non polar | 33892256 | hydroxytyrosyl acetate,2TBDMS,isomer #1 | CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(O)[Si](C)(C)C(C)(C)C | 2489.7 | Standard non polar | 33892256 | hydroxytyrosyl acetate,2TBDMS,isomer #1 | CC(=O)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(O)[Si](C)(C)C(C)(C)C | 2955.2 | 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 - Hydroxytyrosyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-2900000000-e5bd1b0417d1e0d8b3cc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydroxytyrosyl acetate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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 - Hydroxytyrosyl acetate 10V, Positive-QTOF | splash10-0zgj-0910000000-1bded1bfadfe19e2af0b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 20V, Positive-QTOF | splash10-0pc1-0900000000-0c471f1181fd2c5dbba6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 40V, Positive-QTOF | splash10-0a4i-5900000000-22343564c6d4e9d1d96f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 10V, Negative-QTOF | splash10-0a4i-9460000000-adaf6623fa532056e9fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 20V, Negative-QTOF | splash10-0a4i-9300000000-dba95b0fc542229e13de | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydroxytyrosyl acetate 40V, Negative-QTOF | splash10-066u-6900000000-c78db2e22a002f3d63d1 | 2021-10-12 | Wishart Lab | View Spectrum |
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