| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:43 UTC |
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| Update date | 2017-03-11 22:58:51 UTC |
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| Primary ID | FDB016911 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Sorgen 30 |
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| Description | bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9Z)-octadec-9-enoic acid), also known as arlacel 83, 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 very few articles have been published on bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9Z)-octadec-9-enoic acid). |
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| CAS Number | 8007-43-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C66H130O18 |
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| IUPAC name | bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol); tris((9Z)-octadec-9-enoic acid) |
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| InChI Identifier | InChI=1S/3C18H34O2.2C6H14O6/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(9)5(11)6(12)4(10)2-8/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-12H,1-2H2/b3*10-9-;;/t;;;2*3-,4+,5-,6-/m...11/s1 |
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| InChI Key | CUNWUEBNSZSNRX-RKGWDQTMSA-N |
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| Isomeric SMILES | [H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO.[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O.[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(O)=O |
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| Average Molecular Weight | 1211.748 |
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| Monoisotopic Molecular Weight | 1210.925717346 |
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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
- Unsaturated fatty acid
- Sugar alcohol
- Straight chain fatty acid
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Not Available |
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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 | Not Available |
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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 | splash10-03di-0090000000-66044c88480f7db58e6f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0090000000-66044c88480f7db58e6f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-0090000000-66044c88480f7db58e6f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0090000000-8884d2af927733420303 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0090000000-8884d2af927733420303 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-0090000000-8884d2af927733420303 | 2016-08-03 | 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 | BTN56-T:KTY68-W |
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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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