Record Information |
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Version | 1.0 |
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Creation date | 2011-03-17 23:26:14 UTC |
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Update date | 2019-11-26 03:20:42 UTC |
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Primary ID | FDB021672 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Methyl 15beta-hydroxy-19-trachylobanoate |
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Description | 15beta-hydroxy-19-trachylobanoic acid is a member of the class of compounds known as kaurane diterpenoids. Kaurane diterpenoids are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. 15beta-hydroxy-19-trachylobanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 15beta-hydroxy-19-trachylobanoic acid can be found in fats and oils, which makes 15beta-hydroxy-19-trachylobanoic acid a potential biomarker for the consumption of this food product. |
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CAS Number | 83508-81-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H30O3 |
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IUPAC name | 16-hydroxy-5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid |
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InChI Identifier | InChI=1S/C20H30O3/c1-17-6-4-7-18(2,16(22)23)13(17)5-8-20-10-12-11(9-14(17)20)19(12,3)15(20)21/h11-15,21H,4-10H2,1-3H3,(H,22,23) |
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InChI Key | MHVNHDYWKUKRRJ-UHFFFAOYSA-N |
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Isomeric SMILES | CC12C3CC4(CCC5C(C)(CCCC5(C)C(O)=O)C4CC13)C2O |
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Average Molecular Weight | 318.4504 |
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Monoisotopic Molecular Weight | 318.219494826 |
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Classification |
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Description | Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Kaurane diterpenoids |
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Alternative Parents | |
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Substituents | - Atisane diterpenoid
- Kaurane diterpenoid
- Villanovane, atisane, trachylobane or helvifulvane diterpenoid
- Alkaloid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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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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Predicted GC-MS | 15beta-Hydroxy-19-trachylobanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-5394000000-337b088c7f7925f09afc | Spectrum | Predicted GC-MS | 15beta-Hydroxy-19-trachylobanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006t-9036600000-cf300ccc616e3c8efc26 | Spectrum | Predicted GC-MS | 15beta-Hydroxy-19-trachylobanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 15beta-Hydroxy-19-trachylobanoic acid, 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 | splash10-0uxr-0049000000-61f9f606707e152dff0e | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zgi-0295000000-c3f9644e7a9625bc3396 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-5970000000-092246a2ed6e70b95e1d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0069000000-99df82d2accafd9a25bc | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06dj-0093000000-347444462e602f772ad5 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-1091000000-783cd1b640f4e40d1765 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1009000000-ccc99b100decfcf42277 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01b9-0098000000-acc22a07ab5e6edf097e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01di-0093000000-8efb5bd4f03a205c7835 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-7960000000-c6b172908bef2f473a18 | 2021-09-22 | 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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | JGT16-I:JGT14-G |
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EAFUS ID | Not Available |
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Dr. Duke ID | 15-BETA-HYDROXY-TRACHYLOBAN-19-OIC-ACID-METHYL-ESTER |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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