Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:04 UTC |
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Update date | 2019-11-26 03:19:01 UTC |
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Primary ID | FDB020502 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dihydroferuperine |
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Description | Dihydroferuperine belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Dihydroferuperine has been detected, but not quantified in, herbs and spices. This could make dihydroferuperine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydroferuperine. |
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CAS Number | 77795-17-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H23NO3 |
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IUPAC name | (2E,4Z)-5-(4-hydroxy-5-methoxycyclohexa-1,5-dien-1-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one |
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InChI Identifier | InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-9,13,15,19H,2,5-6,10-12H2,1H3/b7-3-,8-4+ |
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InChI Key | PUYWOMGLUNDEFM-KYPMKJFLSA-N |
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Isomeric SMILES | COC1=CC(\C=C/C=C/C(=O)N2CCCCC2)=CCC1O |
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Average Molecular Weight | 289.3694 |
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Monoisotopic Molecular Weight | 289.167793607 |
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Classification |
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Description | Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | N-acylpiperidines |
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Direct Parent | N-acylpiperidines |
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Alternative Parents | |
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Substituents | - N-acyl-piperidine
- Tertiary carboxylic acid amide
- Carboxamide group
- Secondary alcohol
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Dihydroferuperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0l4i-2390000000-47fcff7208568c1b569f | Spectrum | Predicted GC-MS | Dihydroferuperine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0101-7194000000-7d086cdfeb655b8f3b88 | Spectrum | Predicted GC-MS | Dihydroferuperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Dihydroferuperine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2390000000-11a16cf77db548194d05 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-5940000000-d3e419efb5a33d9b09a2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9100000000-262c12b98e7542987a19 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-06ec6073301dbae8a442 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-5290000000-2b699288a58d25ec6f3c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9200000000-0f2e4bc015d350e1d071 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-1f5244541851cecc3419 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-0980000000-eeadcf89baeecc08a053 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-3890000000-b69a74849a0ae1b5a7b6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0090000000-23ed04513d8f5d80a7a7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-0290000000-8bf718fc0ca406ee8493 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f79-4960000000-4609a34e11d5d896c368 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40700 |
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CRC / DFC (Dictionary of Food Compounds) ID | LMC23-N:MSX76-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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