Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-08-29 15:36:32 UTC |
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Update Date | 2022-11-23 21:39:02 UTC |
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HMDB ID | HMDB0242309 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one |
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Description | (1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one, also known as hylin, belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on (1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1e,4e)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-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 | COC1=CC(C=CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3 |
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Synonyms | Value | Source |
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1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one | HMDB | Hylin | HMDB |
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Chemical Formula | C19H18O5 |
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Average Molecular Weight | 326.348 |
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Monoisotopic Molecular Weight | 326.11542368 |
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IUPAC Name | 1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one |
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Traditional Name | 1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C=CC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O |
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InChI Identifier | InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3 |
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InChI Key | ISIMGBQRFXXNON-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Hydroxycinnamic acids and derivatives |
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Direct Parent | Hydroxycinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Anisole
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Enone
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Ketone
- Ether
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-0915000000-d4ad13b17236b3f6605d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 10V, Positive-QTOF | splash10-004i-0049000000-02b0f1eba0ebc903b508 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 20V, Positive-QTOF | splash10-002b-0962000000-3a6ac4ed5db5b539a3d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 40V, Positive-QTOF | splash10-004i-4590000000-8e56abbaa4f0f78c39f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 10V, Negative-QTOF | splash10-004i-0009000000-b529a9e38a14ff67038c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 20V, Negative-QTOF | splash10-00b9-0709000000-7890ea36ae629df0d781 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E,4E)-1,5-bis(4-Hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one 40V, Negative-QTOF | splash10-00ei-0965000000-76bf21f0a3e10faf0f39 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 468133 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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