| Record Information |
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| Version | 1.0 |
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| Creation Date | 2018-06-25 21:46:02 UTC |
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| Update Date | 2020-05-11 20:42:52 UTC |
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| MCDB ID | BMDB0062040 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Oleoylcarnitine |
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| Description | Oleoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Oleoylcarnitine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (Z)-(+-)-3-Carboxy-N,N,N-trimethyl-2-((1-oxo-9-octadecenyl)oxy)-1-propanaminium | HMDB | | Acylcarnitine C18:1 | HMDB | | Oleoyl-L-carnitine | HMDB |
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| Chemical Formula | C25H47NO4 |
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| Average Molecular Weight | 425.645 |
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| Monoisotopic Molecular Weight | 425.350508997 |
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| IUPAC Name | (4S)-4-[(9Z)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate |
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| Traditional Name | (4S)-4-[(9Z)-octadec-9-enoyloxy]-4-(trimethylammonio)butanoate |
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| CAS Registry Number | 38677-66-6 |
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| SMILES | [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(CCC([O-])=O)[N+](C)(C)C |
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| InChI Identifier | InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m0/s1 |
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| InChI Key | ASTZXVSQSSBFOS-FRHQNKJESA-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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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| | Spectrum Type | Description | Splash Key | Deposition Date | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-5951000000-6e8e16fabf8f3c7e2e40 | 2017-09-01 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-057i-1226900000-34663a798efde2dde952 | 2017-09-01 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-2930000000-a1832592859ce3bb0247 | 2017-09-01 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-8980000000-228bbf64c40cb1ace23b | 2017-09-01 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0229-0051900000-e6f8a184cb6229d34755 | 2017-09-01 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-0093100000-5042980ac78aca537486 | 2017-09-01 | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01px-5090000000-225409cb36492147124e | 2017-09-01 | View Spectrum |
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| Concentrations |
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| Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details | | Detected but not Quantified | Not Applicable | | | details |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | FDB023614 |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | Not Available |
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| KEGG Compound ID | Not Available |
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| BioCyc ID | Not Available |
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| BiGG ID | Not Available |
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| Wikipedia Link | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | 53477789 |
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| PDB ID | Not Available |
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| ChEBI ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| Material Safety Data Sheet (MSDS) | Not Available |
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| General References | - Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
- Auldist MJ, Walsh BJ, Thomson NA: Seasonal and lactational influences on bovine milk composition in New Zealand. J Dairy Res. 1998 Aug;65(3):401-11. [PubMed:9718493 ]
- Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. [PubMed:1779072 ]
- Keenan TW, Morre DJ, Olson DE, Yunghans WN, Patton S: Biochemical and morphological comparison of plasma membrane and milk fat globule membrane from bovine mammary gland. J Cell Biol. 1970 Jan;44(1):80-93. [PubMed:5409465 ]
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