| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-27 01:16:17 UTC |
|---|
| Update Date | 2016-11-09 01:22:25 UTC |
|---|
| Accession Number | CHEM041188 |
|---|
| Identification |
|---|
| Common Name | 3-Hydroxy-5, 8-tetradecadiencarnitine |
|---|
| Class | Small Molecule |
|---|
| Description | A human metabolite taken as a putative food compound of mammalian origin [HMDB] |
|---|
| Contaminant Sources | - FooDB Chemicals
- HMDB Contaminants - Urine
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3-Hydroxy-5E,8E-tetradecadiencarnitine | HMDB | | (4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylazaniumyl)butanoic acid | Generator |
|
|---|
| Chemical Formula | C21H37NO5 |
|---|
| Average Molecular Mass | 383.522 g/mol |
|---|
| Monoisotopic Mass | 383.267 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | (4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylazaniumyl)butanoate |
|---|
| Traditional Name | (4S)-4-{[(5E,7E)-3-hydroxytetradeca-5,7-dienoyl]oxy}-4-(trimethylammonio)butanoate |
|---|
| SMILES | CCCCCC\C=C\C=C\CC(O)CC(=O)O[C@H]([N+](C)(C)C)CCC([O-])=O |
|---|
| InChI Identifier | InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)17-21(26)27-19(22(2,3)4)15-16-20(24)25/h10-13,18-19,23H,5-9,14-17H2,1-4H3/b11-10+,13-12+/t18?,19-/m0/s1 |
|---|
| InChI Key | YLCGQCCCWXNFOA-YAAUQWKMSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Hydroxy acids and derivatives |
|---|
| Sub Class | Beta hydroxy acids and derivatives |
|---|
| Direct Parent | Beta hydroxy acids and derivatives |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-3901000000-6165da94eca34cd64ddf | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9841000000-055da0f47241cad80ffb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0159-1209000000-27b4d06c4b317403463f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2911000000-7340b3f8de2ef2a09e26 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gvo-3910000000-f5be5b4ce7de56c98901 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0049000000-c1006db33164519eb2a4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2595000000-3ba2e5f7d372dc3fe1a7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-6930000000-4c554d64b2758bce95a3 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | FDB029392 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | 89747 |
|---|
| PubChem Compound ID | 53481683 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
