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 15:45:02 UTC |
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Update Date | 2021-09-26 22:48:55 UTC |
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HMDB ID | HMDB0242311 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one |
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Description | SCHEMBL3686080 belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on SCHEMBL3686080. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1e)-1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-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)CCCCC2=CC=CC=C2)=CC=C1O InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H22O3 |
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Average Molecular Weight | 310.393 |
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Monoisotopic Molecular Weight | 310.156894568 |
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IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one |
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Traditional Name | 1-(4-hydroxy-3-methoxyphenyl)-7-phenylhept-1-en-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C=CC(=O)CCCCC2=CC=CC=C2)=CC=C1O |
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InChI Identifier | InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,22H,5-6,9-10H2,1H3 |
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InChI Key | OKVCTOBWIAGOMR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Diarylheptanoids |
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Sub Class | Linear diarylheptanoids |
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Direct Parent | Linear diarylheptanoids |
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Alternative Parents | |
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Substituents | - Linear 1,7-diphenylheptane skeleton
- Cinnamic acid or derivatives
- Hydroxycinnamic acid or derivatives
- Methoxyphenol
- Methoxybenzene
- Styrene
- Phenol ether
- Anisole
- Phenoxy compound
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Enone
- Ketone
- Ether
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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(1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TMS,isomer #1 | COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3023.9 | Semi standard non polar | 33892256 | (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TMS,isomer #1 | COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 2775.0 | Standard non polar | 33892256 | (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TMS,isomer #1 | COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C | 3172.4 | Standard polar | 33892256 | (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TBDMS,isomer #1 | COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3524.6 | Semi standard non polar | 33892256 | (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TBDMS,isomer #1 | COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3223.5 | Standard non polar | 33892256 | (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one,2TBDMS,isomer #1 | COC1=CC(C=CC(=CCCCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C | 3351.7 | 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 - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-00mn-2930000000-cb21e06438b1331eb946 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-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)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 10V, Positive-QTOF | splash10-03di-0119000000-e4769b4f535ba959b856 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 20V, Positive-QTOF | splash10-03xu-2923000000-2fcca8ea3a7e5800c5b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 40V, Positive-QTOF | splash10-0006-6940000000-ac667a64f1e66ee5cde6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 10V, Negative-QTOF | splash10-0a4i-0019000000-f9e7cdf17ac440c3bf14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 20V, Negative-QTOF | splash10-0a4r-0914000000-903f960315ba5841bce4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1E)-1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-1-hepten-3-one 40V, Negative-QTOF | splash10-0a4u-1912000000-77c1b9fbcb9d4896e5d8 | 2021-10-12 | Wishart Lab | View Spectrum |
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