| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:16:19 UTC |
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| Update Date | 2016-11-09 01:22:25 UTC |
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| Accession Number | CHEM041190 |
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| Identification |
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| Common Name | 9,12-Hexadecadienoylcarnitine |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
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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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| (Z,Z)9,12-Hexadecadienoylcarnitine | HMDB | | 9(Z),12(Z)-Hexadecadienoylcarnitine | HMDB | | 9,12-Hexadecadienylcarnitine | HMDB | | 9Z,12Z-Hexadecadienoylcarnitine | HMDB | | Acyl carnitine C16:2 | HMDB | | Hexadecadienyl-L-carnitine | HMDB | | (4S)-4-[(9Z,12Z)-Hexadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoic acid | Generator |
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| Chemical Formula | C23H41NO4 |
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| Average Molecular Mass | 395.576 g/mol |
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| Monoisotopic Mass | 395.304 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylazaniumyl)butanoate |
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| Traditional Name | (4S)-4-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-4-(trimethylammonio)butanoate |
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| SMILES | CCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O |
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| InChI Identifier | InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(24(2,3)4)19-20-22(25)26/h7-8,10-11,21H,5-6,9,12-20H2,1-4H3/b8-7-,11-10-/t21-/m0/s1 |
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| InChI Key | AHZCIODFJPNPKS-XBDLETADSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid salt
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxide
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-4931000000-bd89639adccb5f1bca93 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f92-1109000000-eb5b74c30982e98fcaff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-3920000000-abf1ed22b7ded8c0b18d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-5920000000-bfbfb7b5568842d2ad72 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000x-0059000000-3baa5346a9141b44eca5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-0094000000-a1ef9031a46b0f6a0600 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pc3-6290000000-19dd8a13b0880b16a400 | 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 | HMDB0013334 |
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| FooDB ID | FDB029394 |
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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 | 89745 |
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| PubChem Compound ID | 53481687 |
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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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