| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-08-06 05:39:25 UTC |
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| Update Date | 2020-03-27 15:55:06 UTC |
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| Lmdb | LMDB01010 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 5Z,8E-3-hydroxytetradecadienoylcarnitine |
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| Description | (5Z,8Z)-3-Hydroxytetradecadienoylcarnitine belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Thus, (5Z,8Z)-3-hydroxytetradecadienoylcarnitine is considered to be a fatty ester. Based on a literature review a significant number of articles have been published on (5Z,8Z)-3-Hydroxytetradecadienoylcarnitine. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3-{[(5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylammonio)butanoate | ChEBI | | 5-cis,8-cis-3-Hydroxytetradecadienoylcarnitine | ChEBI | | 3-{[(5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylammonio)butanoic acid | Generator |
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| Chemical Formula | C21H37NO5 |
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| Average Molecular Weight | 383.529 |
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| Monoisotopic Molecular Weight | 383.267173295 |
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| IUPAC Name | 3-{[(5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate |
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| Traditional Name | 3-{[(5Z,8Z)-3-hydroxytetradeca-5,8-dienoyl]oxy}-4-(trimethylammonio)butanoate |
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| CAS Registry Number | Not Available |
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| SMILES | [H]\C(CCCCC)=C(/[H])CC([H])=C([H])CC(O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h9-10,12-13,18-19,23H,5-8,11,14-17H2,1-4H3/b10-9-,13-12- |
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| InChI Key | LVNITLZCNUEXQK-UTJQPWESSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. |
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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 acid esters |
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| Direct Parent | Acyl carnitines |
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| Alternative Parents | |
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| Substituents | - Acyl-carnitine
- Beta-hydroxy acid
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Carboxylic acid salt
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected and Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0009000000-25c2db346e4877a52c82 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-9005000000-6ffa7ee4e5ee878cc6e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9000000000-e9262cbaff8cb4ad0ba6 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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