Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:38:09 UTC |
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Update Date | 2022-03-07 02:53:53 UTC |
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HMDB ID | HMDB0033862 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(8,11,14-Pentadecatrienyl)phenol |
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Description | 3-(8,11,14-Pentadecatrienyl)phenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 3-(8,11,14-Pentadecatrienyl)phenol has been detected, but not quantified in, nuts. This could make 3-(8,11,14-pentadecatrienyl)phenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(8,11,14-Pentadecatrienyl)phenol. |
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Structure | OC1=CC=CC(CCCCCCC\C=C\C\C=C\CC=C)=C1 InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+ |
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Synonyms | Value | Source |
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3-(8Z,11Z)-8,11,14-Pentadecatrienyl-phenol | HMDB | Cardanol | MeSH |
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Chemical Formula | C21H30O |
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Average Molecular Weight | 298.4623 |
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Monoisotopic Molecular Weight | 298.229665582 |
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IUPAC Name | 3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]phenol |
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Traditional Name | 3-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]phenol |
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CAS Registry Number | 79353-39-2 |
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SMILES | OC1=CC=CC(CCCCCCC\C=C\C\C=C\CC=C)=C1 |
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InChI Identifier | InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4+,8-7+ |
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InChI Key | JOLVYUIAMRUBRK-AOSYACOCSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-4-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen 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 | |
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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 IndicesUnderivatizedDerivatized |
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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 - 3-(8,11,14-Pentadecatrienyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0adi-2910000000-1bb7ea30786e73a411d4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol GC-MS (1 TMS) - 70eV, Positive | splash10-0adi-3933000000-5e1a1573f48488031451 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 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 - 3-(8,11,14-Pentadecatrienyl)phenol 10V, Positive-QTOF | splash10-0002-0190000000-e5e3315bac2a023f8fb2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 20V, Positive-QTOF | splash10-0f6y-4590000000-f043c696d5ac81b560a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 40V, Positive-QTOF | splash10-0f6x-9850000000-317d7d5259ca598b63c2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 10V, Negative-QTOF | splash10-0002-0090000000-ae3d299ea63d0f0c8d74 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 20V, Negative-QTOF | splash10-0002-0090000000-da2aeaeb92ab047c0d0f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 40V, Negative-QTOF | splash10-0pc3-3590000000-cb37d6f99857c656c877 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 10V, Negative-QTOF | splash10-0002-0090000000-b8dbb03fb6e8a64b01dd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 20V, Negative-QTOF | splash10-0002-0190000000-bef4198107ada2de228f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 40V, Negative-QTOF | splash10-00di-2940000000-7cd391a636f8298da59f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 10V, Positive-QTOF | splash10-01t9-3690000000-053cbc21784c0a64c5a6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 20V, Positive-QTOF | splash10-05te-8920000000-6888f616e23758d6dd74 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(8,11,14-Pentadecatrienyl)phenol 40V, Positive-QTOF | splash10-0a4l-8900000000-8625a7b875b9da6f3b60 | 2021-09-22 | Wishart Lab | View Spectrum |
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