| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:16:22 UTC |
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| Update Date | 2016-11-09 01:22:25 UTC |
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| Accession Number | CHEM041191 |
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| Identification |
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| Common Name | 3-Hydroxyhexadecadienoylcarnitine |
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| Class | Small Molecule |
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| Description | A human metabolite taken as a putative food compound of mammalian origin [HMDB] |
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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-Hydroxy-9(Z),12(Z)-hexadecadienoylcarnitine | HMDB | | 3-Hydroxy-9,12-hexadecadienoylcarnitine | HMDB | | 3-Hydroxy-9Z,12Z-hexadecadienoylcarnitine | HMDB | | (4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoic acid | Generator |
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| Chemical Formula | C23H41NO5 |
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| Average Molecular Mass | 411.575 g/mol |
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| Monoisotopic Mass | 411.298 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate |
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| Traditional Name | (4S)-4-{[(9Z,12Z)-3-hydroxyhexadeca-9,12-dienoyl]oxy}-4-(trimethylammonio)butanoate |
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| SMILES | CCC\C=C/C\C=C/CCCCCC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O |
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| InChI Identifier | InChI=1S/C23H41NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(25)19-23(28)29-21(24(2,3)4)17-18-22(26)27/h7-8,10-11,20-21,25H,5-6,9,12-19H2,1-4H3/b8-7-,11-10-/t20?,21-/m0/s1 |
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| InChI Key | CBBAYEUCTOLHMQ-WLXWJKFFSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Hydroxy acids and derivatives |
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| Sub Class | Beta hydroxy acids and derivatives |
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| Direct Parent | Beta hydroxy acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-hydroxy acid
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Tetraalkylammonium salt
- Carboxylic acid ester
- Carboxylic acid salt
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic zwitterion
- Organic salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- 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 | splash10-006x-4942000000-43677e882565a4c3a8f2 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-006x-9822200000-d24181753919d28c8cf9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1219200000-26fd0f8dc991e0b4cc8c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2921000000-511bca5d45f7e9a5d45f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-3910000000-b38ce5e844da57ebd772 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0050900000-d9319be0e8272ad49e7d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6t-1192100000-f669f65ec89d87fdd78e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05tg-5290000000-8ed29856a5f4728e3fe2 | 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 | FDB029395 |
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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 | 53481689 |
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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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