Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:28:46 UTC |
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Update Date | 2021-09-26 23:03:01 UTC |
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HMDB ID | HMDB0251172 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Dibutyl adipate |
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Description | DIBUTYL ADIPATE belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. DIBUTYL ADIPATE is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibutyl adipate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibutyl adipate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 |
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Synonyms | Value | Source |
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Di-N-butyl adipate | Kegg | Di-N-butyl adipic acid | Generator | DIBUTYL adipic acid | Generator | Dibutyl hexanedioic acid | Generator | Dibutyl adipate | MeSH | 1,6-Dibutyl hexanedioic acid | Generator |
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Chemical Formula | C14H26O4 |
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Average Molecular Weight | 258.358 |
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Monoisotopic Molecular Weight | 258.183109317 |
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IUPAC Name | 1,6-dibutyl hexanedioate |
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Traditional Name | dibutyl adipate |
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CAS Registry Number | Not Available |
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SMILES | CCCCOC(=O)CCCCC(=O)OCCCC |
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InChI Identifier | InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3 |
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InChI Key | XTJFFFGAUHQWII-UHFFFAOYSA-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
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Dibutyl adipate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9600000000-bb3d82c8edd8e8a589e8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dibutyl adipate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Positive-QTOF | splash10-0a4i-4490000000-afca74a1fefd739d3c46 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Positive-QTOF | splash10-0a4i-9310000000-e50062f31f53e7d822f8 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Positive-QTOF | splash10-0a4i-9000000000-916a371edb99abbe4144 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Negative-QTOF | splash10-0a4i-3590000000-a76bfa1769d064cb883a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Negative-QTOF | splash10-0zpi-4940000000-290a57ee5ca53aab7d3f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Negative-QTOF | splash10-0c00-9800000000-7ede0c929d826af05e42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Positive-QTOF | splash10-0a4i-2790000000-49c033100837dc64e85a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Positive-QTOF | splash10-054k-7920000000-10557b8cd9cdea1115b9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Positive-QTOF | splash10-0a4i-9000000000-38ecb719a9fe50eb3386 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 10V, Negative-QTOF | splash10-0a4i-0190000000-c805dd44d3017cc779d1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 20V, Negative-QTOF | splash10-0a4i-4790000000-57b65a514c0bbbdf3a90 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibutyl adipate 40V, Negative-QTOF | splash10-004i-3900000000-c73aa0c8850ee1cfbe87 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | C14253 |
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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 | 7784 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents 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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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