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 02:58:17 UTC |
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Update Date | 2022-03-07 02:56:58 UTC |
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HMDB ID | HMDB0041301 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one |
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Description | (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one has been detected, but not quantified in, fats and oils and herbs and spices. This could make (3R, 6'z)-3,4-dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one. |
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Structure | CCCCCCCC\C=C\CCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2 InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19-20-16-15-18-22(25)23(20)24(26)27-21/h9-10,15-16,18,21,25H,2-8,11-14,17,19H2,1H3/b10-9+ |
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Synonyms | Not Available |
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Chemical Formula | C24H36O3 |
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Average Molecular Weight | 372.5408 |
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Monoisotopic Molecular Weight | 372.266445018 |
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IUPAC Name | 8-hydroxy-3-[(6E)-pentadec-6-en-1-yl]-3,4-dihydro-1H-2-benzopyran-1-one |
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Traditional Name | 8-hydroxy-3-[(6E)-pentadec-6-en-1-yl]-3,4-dihydro-2-benzopyran-1-one |
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CAS Registry Number | 158627-94-2 |
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SMILES | CCCCCCCC\C=C\CCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2 |
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InChI Identifier | InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-19-20-16-15-18-22(25)23(20)24(26)27-21/h9-10,15-16,18,21,25H,2-8,11-14,17,19H2,1H3/b10-9+ |
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InChI Key | GCSUJEGOLAPNMD-MDZDMXLPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Vinylogous acid
- Lactone
- Carboxylic acid ester
- Oxacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ukd-6933000000-916f84797507edfeea3d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one GC-MS (1 TMS) - 70eV, Positive | splash10-0f6w-9723200000-9685b0896065ca7e7e0a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-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 - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 10V, Positive-QTOF | splash10-00di-0019000000-c71114ea53d6436aab24 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 20V, Positive-QTOF | splash10-05fs-1935000000-82b9d9f7662bdefa0dbe | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 40V, Positive-QTOF | splash10-05nf-5692000000-3247f7efc5502851754d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 10V, Negative-QTOF | splash10-00fr-0009000000-cf4226895c2a297d01e4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 20V, Negative-QTOF | splash10-00fr-0109000000-883ee8e3dabab5e0d471 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 40V, Negative-QTOF | splash10-0a4i-2923000000-ef3b9ae28c2645700588 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 10V, Negative-QTOF | splash10-00di-0009000000-e7cb0fa6cccff516dcec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 20V, Negative-QTOF | splash10-00di-0109000000-866890a13b6a62a26253 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 40V, Negative-QTOF | splash10-0bw9-1911000000-7638aeab208a81b91f0b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 10V, Positive-QTOF | splash10-00di-0009000000-1b1672a7cf360005c164 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 20V, Positive-QTOF | splash10-00di-3339000000-d729832ed86aea7ebd7d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3R, 6'Z)-3,4-Dihydro-8-hydroxy-3-(6-pentadecenyl)-1H-2-benzopyran-1-one 40V, Positive-QTOF | splash10-00l6-9221000000-17de99b053c5f7f20e8a | 2021-09-23 | Wishart Lab | View Spectrum |
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