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 01:05:50 UTC |
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Update Date | 2022-03-07 02:56:16 UTC |
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HMDB ID | HMDB0039593 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hericenone F |
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Description | Hericenone F belongs to the class of organic compounds known as 1-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 1-position. Hericenone F has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make hericenone F a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Hericenone F. |
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Structure | CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3 |
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Synonyms | Value | Source |
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[8-Formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoic acid | HMDB |
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Chemical Formula | C35H54O6 |
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Average Molecular Weight | 570.7997 |
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Monoisotopic Molecular Weight | 570.39203946 |
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IUPAC Name | [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate |
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Traditional Name | [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate |
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CAS Registry Number | 141996-36-3 |
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SMILES | CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O |
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InChI Identifier | InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3 |
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InChI Key | ACYSSVIUKOTZQD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1-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 1-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 | 1-benzopyrans |
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Direct Parent | 1-benzopyrans |
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Alternative Parents | |
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Substituents | - 1-benzopyran
- Anisole
- Alkyl aryl ether
- Aryl-aldehyde
- Fatty acid ester
- Fatty acyl
- Benzenoid
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Carboxylic acid ester
- Ketone
- Ether
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Aldehyde
- 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 | 7.2e-08 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - Hericenone F GC-MS (Non-derivatized) - 70eV, Positive | splash10-053r-9432110000-d5eb1ab99b89acb488fb | 2017-09-01 | 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 - Hericenone F 10V, Positive-QTOF | splash10-00yr-3144490000-025fd0b96d11e9cdae26 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 20V, Positive-QTOF | splash10-001i-8693410000-9e1abcc1c3c04b55291d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 40V, Positive-QTOF | splash10-00lr-9550000000-3a634c4b5d48db574351 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 10V, Negative-QTOF | splash10-014r-2071190000-a01f363597c4ec46bfd3 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 20V, Negative-QTOF | splash10-0a4r-3092120000-497e6966eec1a715fdd5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 40V, Negative-QTOF | splash10-052r-4193010000-7330044390599ff07c36 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 10V, Positive-QTOF | splash10-00xr-0025190000-60b2888b1b73db5148a4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 20V, Positive-QTOF | splash10-014i-0093000000-9e987e49a5bb243ac4e4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 40V, Positive-QTOF | splash10-014i-1097000000-096cb188e618b7d3eb5e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 10V, Negative-QTOF | splash10-014i-0015090000-ff052f4f26a08cc59cf4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 20V, Negative-QTOF | splash10-00xr-0093010000-ccafd75855af43bea170 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hericenone F 40V, Negative-QTOF | splash10-05tr-2091000000-a04c7214dedd58caa1fa | 2021-09-24 | Wishart Lab | View Spectrum |
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