| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:27 UTC |
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| Update date | 2019-11-26 03:10:43 UTC |
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| Primary ID | FDB014756 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | (Z)-22-Hentriacontene-2,4-dione |
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| Description | (Z)-22-Hentriacontene-2,4-dione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom (Z)-22-Hentriacontene-2,4-dione has been detected, but not quantified in, herbs and spices. This could make (Z)-22-hentriacontene-2,4-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-22-Hentriacontene-2,4-dione. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C31H58O2 |
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| IUPAC name | (22Z)-hentriacont-22-ene-2,4-dione |
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| InChI Identifier | InChI=1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10- |
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| InChI Key | PCUWNQVNMSDXMY-KHPPLWFESA-N |
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| Isomeric SMILES | CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(C)=O |
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| Average Molecular Weight | 462.791 |
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| Monoisotopic Molecular Weight | 462.4436811 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Beta-diketones |
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| Alternative Parents | |
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| Substituents | - 1,3-diketone
- Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 80.45%; H 12.63%; O 6.91% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | (Z)-22-Hentriacontene-2,4-dione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-9421200000-5c672322a363c9716449 | Spectrum | | Predicted GC-MS | (Z)-22-Hentriacontene-2,4-dione, 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 | splash10-03dj-0000900000-75a14fab06536b5b4c8f | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bvr-3317900000-254280728ad10fdd7f94 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-5459300000-526115141a4516c29cee | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-5a114ee5188e558fb43c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-4001900000-1a4ae4b8bda448293b16 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9001200000-ae88b42b310e4d819c6f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2000900000-42b8edef5e4f23ad4cf6 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-9000400000-f3145277195c6c2ee311 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-35e59dd34fd3a573e35c | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1001900000-4b73141c72e67058fafe | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01r2-9305500000-c87d77d95b59820f8280 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9100000000-e46dcb7a6b4fb3659290 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 30777152 |
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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 | HMDB35953 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JTP49-N:JVO82-B |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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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