| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2011-09-21 01:53:36 UTC |
|---|
| Update date | 2015-07-21 06:59:41 UTC |
|---|
| Primary ID | FDB029304 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Hydroxyhexanoycarnitine |
|---|
| Description | Hydroxyhexanoycarnitine 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, hydroxyhexanoycarnitine is considered to be a fatty ester lipid molecule. Hydroxyhexanoycarnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C13H25NO5 |
|---|
| IUPAC name | (3S)-3-[(3-hydroxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate |
|---|
| InChI Identifier | InChI=1S/C13H25NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h10-11,15H,5-9H2,1-4H3/t10?,11-/m0/s1 |
|---|
| InChI Key | VYEONLJQPYRKAN-DTIOYNMSSA-N |
|---|
| Isomeric SMILES | CCCC(O)CC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C |
|---|
| Average Molecular Weight | 275.3413 |
|---|
| Monoisotopic Molecular Weight | 275.173272915 |
|---|
| Classification |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acid esters |
|---|
| Direct Parent | Acyl carnitines |
|---|
| Alternative Parents | |
|---|
| 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
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Source: Biological location: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Solid | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Hydroxyhexanoycarnitine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9100000000-2ec5283d236fd08b5ca1 | Spectrum | | Predicted GC-MS | Hydroxyhexanoycarnitine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9200000000-c4d5ac6e258e78b2b1a1 | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6u-2690000000-df03c4b725f414e3dbe0 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2910000000-3533847182dcfe5b376f | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9500000000-4b61b3457088fe24db7e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1290000000-142803766528ae90249b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xr-7980000000-c3c4175578189a44c88b | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06sc-9400000000-6156d001a0de96ca12c7 | 2017-09-01 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 53481624 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB13131 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
