Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:41 UTC |
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Update date | 2019-11-26 02:55:17 UTC |
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Primary ID | FDB000722 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hydroxy-alpha-sanshool |
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Description | Hydroxy-alpha-sanshool belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, hydroxy-alpha-sanshool is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on Hydroxy-alpha-sanshool. |
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CAS Number | 83883-10-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Hydroxy-a-sanshool | Generator | Hydroxy-α-sanshool | Generator |
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Predicted Properties | |
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Chemical Formula | C16H25NO2 |
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IUPAC name | (Z,2E,6Z,8E,10Z)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenimidic acid |
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InChI Identifier | InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ |
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InChI Key | LHFKHAVGGJJQFF-JRNWQWJGSA-N |
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Isomeric SMILES | C\C=C/C=C/C=C\CC\C=C\C(\O)=N\CC(C)(C)O |
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Average Molecular Weight | 263.3752 |
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Monoisotopic Molecular Weight | 263.188529049 |
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Classification |
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Description | Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
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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 amides |
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Direct Parent | N-acyl amines |
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Alternative Parents | |
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Substituents | - N-acyl-amine
- Tertiary alcohol
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 72.97%; H 9.57%; N 5.32%; O 12.15% | 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 | 280 (e 23200) (EtOH) | DFC |
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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 | Hydroxy-alpha-sanshool, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9640000000-d766379807b67f8a7da0 | Spectrum | Predicted GC-MS | Hydroxy-alpha-sanshool, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-4944000000-655cbc0bdbbccd2125b0 | Spectrum | Predicted GC-MS | Hydroxy-alpha-sanshool, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hydroxy-alpha-sanshool, 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 | splash10-01pa-9170000000-3edf9fccda30235c896e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9110000000-0eaf0328825abe309bb4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9100000000-76c392bd8a883d23e47d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0190000000-9dbd64116f2a467ceee5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dm-4980000000-1519aa203de14b7afb3d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-007d-9700000000-d3dbe3db62be5cb1ef06 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2090000000-2a87acc0fe5f25aec469 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dr-8980000000-aa93cc38ee943d1f0a86 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-9800000000-e7d302c8b6dec6dd0a6f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-2490000000-87d182707bad1650856f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-9310000000-c70cb4872bbd1bd4df9c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004l-9100000000-68f630af9f9cbaa0c9aa | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30776781 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 46870578 |
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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 | HMDB29567 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPK05-X:BFY85-K |
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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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