| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:37 UTC |
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| Update date | 2020-02-24 19:10:40 UTC |
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| Primary ID | FDB003030 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Palmitone |
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| Description | Palmitone, also known as 16-hentriacontane, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, palmitone is considered to be an oxygenated hydrocarbon. Palmitone has been detected, but not quantified in, a few different foods, such as herbs and spices, pepper (spice), and potatos (Solanum tuberosum). This could make palmitone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Palmitone. |
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| CAS Number | 502-73-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 16-Hentriacontanone | ChEBI | | Dipentadecyl ketone | ChEBI | | 16-Hentriacontane | MeSH | | Palmitone | ChEBI | | 16-HEBTRIACONTANONE | HMDB | | Hebtriacontanone | HMDB | | Hentricontan-16-one | HMDB | | Pentadecyl ketone | HMDB | | Hentriacontan-16-one | biospider |
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| Predicted Properties | |
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| Chemical Formula | C31H62O |
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| IUPAC name | hentriacontan-16-one |
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| InChI Identifier | InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 |
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| InChI Key | UNRFDARCMOHDBJ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC |
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| Average Molecular Weight | 450.8234 |
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| Monoisotopic Molecular Weight | 450.480066606 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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| Alternative Parents | |
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| Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Biological location: Source: |
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| Role | Industrial application: |
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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 82.59%; H 13.86%; O 3.55% | DFC |
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| Melting Point | Mp 82-83° | DFC |
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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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| EI-MS | Mass Spectrum (Electron Ionization) | splash10-052r-9240000000-721035e9568448ca266e | 2015-03-01 | View Spectrum | | Predicted GC-MS | Palmitone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03ds-9554000000-11ff8692d59f1674bcdb | Spectrum | | Predicted GC-MS | Palmitone, 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 | splash10-0udi-0000900000-e9951956523d50cf4e47 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w2j-3985600000-c8da9a620ea0130c93a6 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-6986100000-a71ccaba205656bd260c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-698acfbde2bf92f655ab | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0040900000-1f7dfb57547056f0bd2d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfu-5391200000-9a6eb8bc11f493b1c112 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-3000900000-8ba1589cbd0f60f9bbaf | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053r-9220500000-3f4843ed362ec266e7a2 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-f85400a71e0261d62ff9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-6424f2dca2c5a93457b9 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0010900000-e357d2fb362d47109ce0 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000j-0149300000-611300a598e811c23691 | 2021-09-24 | View Spectrum |
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| NMR | |
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| External Links |
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| ChemSpider ID | 85480 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C08379 |
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| Pubchem Compound ID | 94741 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 5658 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB31036 |
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| CRC / DFC (Dictionary of Food Compounds) ID | CQB00-G:CQB00-G |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | HENTRIACONTANONE|HENTRIACONTAN-16-ONE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00001253 |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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