Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 07:13:20 UTC |
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Update Date | 2016-11-09 01:21:25 UTC |
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Accession Number | CHEM036070 |
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Identification |
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Common Name | gamma-Linolenyl carnitine |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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3-[(6Z,9Z,12E)-Octadeca-6,9,12-trien-1-yloxy]-4-(trimethylazaniumyl)butanoic acid | Generator |
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Chemical Formula | C25H45NO3 |
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Average Molecular Mass | 407.639 g/mol |
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Monoisotopic Mass | 407.340 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 3-[(6Z,9Z,12E)-octadeca-6,9,12-trien-1-yloxy]-4-(trimethylazaniumyl)butanoate |
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Traditional Name | 3-[(6Z,9Z,12E)-octadeca-6,9,12-trien-1-yloxy]-4-(trimethylammonio)butanoate |
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SMILES | [H]\C(CCCCC)=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCOC(CC([O-])=O)C[N+](C)(C)C |
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InChI Identifier | InChI=1S/C25H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-24(22-25(27)28)23-26(2,3)4/h9-10,12-13,15-16,24H,5-8,11,14,17-23H2,1-4H3/b10-9+,13-12-,16-15- |
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InChI Key | ZAYZMIKTJIVRPM-SLWLPBBHSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Quaternary ammonium salts |
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Direct Parent | Tetraalkylammonium salts |
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Alternative Parents | |
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Substituents | - Tetraalkylammonium salt
- Carboxylic acid salt
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organic zwitterion
- Organooxygen compound
- Carbonyl group
- Amine
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-0439600000-ac7a1587be8dbf341e0a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2911000000-b76aef1676bd2950a3f8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-5920000000-663fdde16b640fe97431 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1001900000-543f23ce7c3dcf23504a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pba-1119400000-abd48172ac3ccf8a43ef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0w30-4392000000-4b4d624d151ca66bcd8c | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | Not Available |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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