Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:38 UTC |
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Update date | 2019-11-26 02:58:26 UTC |
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Primary ID | FDB003076 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Glycerol 1-hexadecanoate |
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Description | Glycerol 1-hexadecanoate, also known as alpha-monopalmitin or glycerol 1-palmitic acid, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review a small amount of articles have been published on Glycerol 1-hexadecanoate. |
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CAS Number | 542-44-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C19H38O4 |
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IUPAC name | 2,3-dihydroxypropyl hexadecanoate |
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InChI Identifier | InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 |
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InChI Key | QHZLMUACJMDIAE-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCCCCCCC(=O)OCC(O)CO |
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Average Molecular Weight | 330.5026 |
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Monoisotopic Molecular Weight | 330.277009704 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Glycerolipids |
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Sub Class | Monoradylglycerols |
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Direct Parent | 1-monoacylglycerols |
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Alternative Parents | |
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Substituents | - 1-acyl-sn-glycerol
- Fatty acid ester
- Fatty acyl
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- 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: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: 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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GC-MS | Glycerol 1-hexadecanoate, non-derivatized, GC-MS Spectrum | splash10-0uea-2910000000-f1031676aa288445a347 | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0zmi-9781100000-643946c96e7c9a486a11 | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-0090000000-3e613a4e3ee483f835c9 | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Glycerol 1-hexadecanoate, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-03di-0049000000-2a39c54b8033653c69e4 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-03di-0049000000-70e1c125397bed5f2694 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0006-0092000000-9bf156711d669b1dab93 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0006-0092000000-4ec67077af975d704c39 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-009i-0289000000-391b59aa3e60691a5b20 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-002r-0298000000-ea8ffde3f454427747f1 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-08g1-9556000000-2c8f5c705ddc7dd8b952 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-03di-1129000000-1637a0fcc4fa06e173ae | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-03dr-4379000000-ede4a1180b2f165b635c | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-88db68411e5bedb3a55c | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-88db68411e5bedb3a55c | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0dk2-0069000000-4cd25b8eb39adecd2a0d | 2017-10-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-4df7dd7681471e9d0873 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0009000000-4df7dd7681471e9d0873 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000b-9005000000-f3dbf30f4ae866c98cfd | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-b1b02dccfe951d4c740d | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-b1b02dccfe951d4c740d | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-08h0-0089000000-814ad25b0adf991e28f2 | 2021-10-12 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 14201 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14900 |
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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 | HMDB31074 |
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CRC / DFC (Dictionary of Food Compounds) ID | JRD83-X:CQN04-S |
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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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