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 09:39:49 UTC |
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Update Date | 2021-09-26 23:04:18 UTC |
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HMDB ID | HMDB0251991 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Bempedoic acid |
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Description | Bempedoic acid, also known as acide bempedoique or esp 55016, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on Bempedoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bempedoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bempedoic acid 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 | CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24) |
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Synonyms | Value | Source |
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Acide bempedoique | ChEBI | Acido bempedoico | ChEBI | Acidum bempedoicum | ChEBI | ESP 55016 | ChEBI | ESP-55016 | ChEBI | ETC 1002 | ChEBI | ETC-1002 | ChEBI | ETC1002 | ChEBI | Nexletol | ChEBI | Bempedoate | Generator | ESP-55016ETC-1002bempedoIC ACID | ChEMBL | ESP-55016ETC-1002bempedoate | Generator | 8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid | MeSH | Bempedoic acid | MeSH |
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Chemical Formula | C19H36O5 |
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Average Molecular Weight | 344.492 |
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Monoisotopic Molecular Weight | 344.256274259 |
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IUPAC Name | 8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid |
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Traditional Name | 8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(CCCCCC(O)CCCCCC(C)(C)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24) |
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InChI Key | HYHMLYSLQUKXKP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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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 acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Branched fatty acid
- Dicarboxylic acid or derivatives
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-002p-3982000000-078ef1febabf6869a2a7 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bempedoic acid GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-04 | 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 - Bempedoic acid 10V, Positive-QTOF | splash10-002b-0039000000-2b71bfe9a77bd207bd71 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Positive-QTOF | splash10-0032-0295000000-43404950d96abe1b8e06 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Positive-QTOF | splash10-0il1-3690000000-8ec0c843d069286dd6a6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Negative-QTOF | splash10-0006-0019000000-e82cd2fb1f193d077800 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Negative-QTOF | splash10-0007-1198000000-9b1ac98721568e1c6bb0 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Negative-QTOF | splash10-000l-9460000000-e25dfdb4de3e9505dca6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Positive-QTOF | splash10-004j-0359000000-5574ec17bea3f11762a0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Positive-QTOF | splash10-055r-2972000000-153be6eb95b6d1f6a3a7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Positive-QTOF | splash10-052e-9210000000-36629d01eef2414adacb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 10V, Negative-QTOF | splash10-0006-0009000000-bba84e9b269999dd29a7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 20V, Negative-QTOF | splash10-0006-0029000000-d0178c9ca7f142f1d870 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bempedoic acid 40V, Negative-QTOF | splash10-002f-9885000000-c7980a11b9c36d8c609e | 2021-10-12 | Wishart Lab | View Spectrum |
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