| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 01:51:01 UTC |
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| Update date | 2018-05-28 18:38:24 UTC |
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| Primary ID | FDB029161 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 20-Hydroxy-E4-neuroprostane |
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| Description | 20-Hydroxy-E4-neuroprostane 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. 20-Hydroxy-E4-neuroprostane is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| CAS Number | 264597-44-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C22H32O5 |
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| IUPAC name | (4Z,7Z,10Z)-12-{3-hydroxy-2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl}dodeca-4,7,10-trienoic acid |
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| InChI Identifier | InChI=1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+ |
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| InChI Key | BIHPRUQXOKWQGU-KBUBQVDUSA-N |
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| Isomeric SMILES | CCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/C\C=C/C\C=C/CCC(O)=O |
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| Average Molecular Weight | 376.4865 |
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| Monoisotopic Molecular Weight | 376.224974134 |
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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
- Cyclopentanol
- Unsaturated fatty acid
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | 20-Hydroxy-E4-neuroprostane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pb9-2129000000-e08fb384b1ecbabd8c27 | Spectrum | | Predicted GC-MS | 20-Hydroxy-E4-neuroprostane, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-2101090000-cff237677a3339909b79 | 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 | splash10-0a4l-0009000000-73010367b53e91e7047c | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06r6-1249000000-4afbee78d78ee39ab166 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uel-7891000000-76e27fb087a0a0f37ad6 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-056r-0009000000-e25b794036bd1cb54355 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-1009000000-b6a864b9ae6941d5e5a5 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9312000000-bb65c5627dc74390cf37 | 2017-09-01 | 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 | C00584 |
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| Pubchem Compound ID | 53481510 |
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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 | HMDB12638 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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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