Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:34 UTC |
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Update date | 2019-11-26 02:58:07 UTC |
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Primary ID | FDB002904 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 9,10,13-Trihydroxystearic acid |
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Description | 9,10,13-Trihydroxystearic acid, also known as 9,10,13-trihydroxy-octadecanoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 9,10,13-Trihydroxystearic acid. |
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CAS Number | 50439-74-2 |
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Structure | |
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Synonyms | Synonym | Source |
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9,10,13-Trihydroxystearate | Generator | 9,10,13-Trihydroxy-octadecanoate | HMDB | 9,10,13-Trihydroxystearic acid | db_source |
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Predicted Properties | |
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Chemical Formula | C18H36O5 |
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IUPAC name | 9,10,13-trihydroxyoctadecanoic acid |
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InChI Identifier | InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23) |
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InChI Key | CDWBHGXGXFTKRD-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(O)CCC(O)C(O)CCCCCCCC(O)=O |
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Average Molecular Weight | 332.4754 |
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Monoisotopic Molecular Weight | 332.256274262 |
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Classification |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Hydroxy fatty acid
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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: 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 | 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 65.03%; H 10.91%; O 24.06% | DFC |
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Melting Point | Mp 135-137° | 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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Predicted GC-MS | 9,10,13-Trihydroxystearic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-07p3-8913000000-b59917273d2133424a6e | Spectrum | Predicted GC-MS | 9,10,13-Trihydroxystearic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9405588000-21da75baeccc4218ef92 | Spectrum | Predicted GC-MS | 9,10,13-Trihydroxystearic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 9,10,13-Trihydroxystearic 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 | splash10-014j-0169000000-3da109ae55d620d79894 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00mk-5942000000-9f40a15f5feb93f6f5a6 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0awd-9410000000-bded1fc3148a941cc4d4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0129000000-fc1aae6a36072f0dfd50 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bu0-1945000000-4aa05c2fc1b0260959f4 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-8900000000-d2ae456cc254163b47b3 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0169000000-365466b1c44a4e4d52d3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00r2-9753000000-3cd7c604812015b85e96 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9100000000-b6a00e7d6ecd5ba6e6d4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0009000000-85eb8e65723ca3f94166 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1649000000-87fe36d01deab723765f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-076u-6942000000-5d3fffd381a5d98d9afd | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 24022689 |
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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 | HMDB30935 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPD35-X:CPD35-X |
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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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