Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:44:08 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041090 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol |
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Description | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 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 (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol has been detected, but not quantified in, a few different foods, such as beverages, herbs and spices, and root vegetables. This could make (-)-(e)-1-(4-hydroxyphenyl)-7-phenyl-6-hepten-3-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol. |
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Structure | OC(CC\C=C\C1=CC=CC=C1)CCC1=CC=C(O)C=C1 InChI=1S/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+ |
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Synonyms | Not Available |
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Chemical Formula | C19H22O2 |
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Average Molecular Weight | 282.3768 |
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Monoisotopic Molecular Weight | 282.161979948 |
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IUPAC Name | 4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol |
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Traditional Name | 4-[(6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol |
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CAS Registry Number | 158697-54-2 |
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SMILES | OC(CC\C=C\C1=CC=CC=C1)CCC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C19H22O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,18,20-21H,5,9-10,13H2/b8-4+ |
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InChI Key | PXPIJNMPDAFWSF-XBXARRHUSA-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
- Fatty alcohol
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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(-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol,1TMS,isomer #1 | C[Si](C)(C)OC(CC/C=C/C1=CC=CC=C1)CCC1=CC=C(O)C=C1 | 2710.6 | Semi standard non polar | 33892256 | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CCC(O)CC/C=C/C2=CC=CC=C2)C=C1 | 2692.3 | Semi standard non polar | 33892256 | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C)C=C1 | 2684.6 | Semi standard non polar | 33892256 | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CC/C=C/C1=CC=CC=C1)CCC1=CC=C(O)C=C1 | 2977.7 | Semi standard non polar | 33892256 | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(O)CC/C=C/C2=CC=CC=C2)C=C1 | 2962.7 | Semi standard non polar | 33892256 | (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(CC/C=C/C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1 | 3157.7 | Semi standard non 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 - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0aor-0900000000-6751730f87642743ba07 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol GC-MS (2 TMS) - 70eV, Positive | splash10-03fu-6965600000-ae246ce4e4b0946e9bcd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 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 - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 10V, Positive-QTOF | splash10-0159-0190000000-557f8ccdc55faaea2c46 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 20V, Positive-QTOF | splash10-06e9-0920000000-cd8f4ee70b71a98bb6f6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 40V, Positive-QTOF | splash10-0kbf-6900000000-006b586925e99c93586e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 10V, Negative-QTOF | splash10-001i-0090000000-c97c4546e0473d63308d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 20V, Negative-QTOF | splash10-001i-0290000000-bb8a7d84188e3300372f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 40V, Negative-QTOF | splash10-05gl-2910000000-4d829074e47c4fb00483 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 10V, Positive-QTOF | splash10-014i-0290000000-3f2899ac8a57d9f57943 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 20V, Positive-QTOF | splash10-0159-0950000000-1193b8eb679b7cf805bb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 40V, Positive-QTOF | splash10-0ffx-4910000000-f7eaa0d868a00d60903b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 10V, Negative-QTOF | splash10-03e9-0090000000-00f5d29cda1126b333aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 20V, Negative-QTOF | splash10-01q9-0390000000-372f7e5644bf017cefc0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-(E)-1-(4-Hydroxyphenyl)-7-phenyl-6-hepten-3-ol 40V, Negative-QTOF | splash10-004i-2390000000-9ede5cc6ced4c1eddd63 | 2021-09-23 | Wishart Lab | View Spectrum |
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