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 00:34:28 UTC |
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Update Date | 2021-09-26 22:57:20 UTC |
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HMDB ID | HMDB0247570 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid |
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Description | 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds. Based on a literature review very few articles have been published on 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8s,15s-dihydroxy-5z,9e,11z,13e-eicosatetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic 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 | CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24) |
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Synonyms | Value | Source |
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8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoate | Generator |
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Chemical Formula | C20H32O4 |
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Average Molecular Weight | 336.472 |
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Monoisotopic Molecular Weight | 336.23005951 |
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IUPAC Name | 8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid |
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Traditional Name | 8,15-dihydroxyicosa-5,9,11,13-tetraenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O |
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InChI Identifier | InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24) |
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InChI Key | NNPWRKSGORGTIM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroxyl group and four CC double bonds. |
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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 | Eicosanoids |
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Direct Parent | Hydroxyeicosatetraenoic acids |
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Alternative Parents | |
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Substituents | - Hydroxyeicosatetraenoic acid
- Long-chain fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxide
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid | CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O | 4608.6 | Standard polar | 33892256 | 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid | CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O | 2546.5 | Standard non polar | 33892256 | 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid | CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(O)=O | 2803.0 | Semi standard non polar | 33892256 |
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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 - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0699-4794000000-7aedb2f47661755bd948 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid 10V, Positive-QTOF | splash10-0uxr-0009000000-11d1a80773bdcd433e84 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid 20V, Positive-QTOF | splash10-0uxr-1749000000-07bc850b049d468a529b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid 40V, Positive-QTOF | splash10-014i-9510000000-cc8eb1a145b2dd10fdea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid 10V, Negative-QTOF | splash10-00kr-0019000000-c1394354d316f9ecc039 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid 20V, Negative-QTOF | splash10-01bi-0498000000-09439f3170e511f2e317 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8S,15S-Dihydroxy-5Z,9E,11Z,13E-eicosatetraenoic acid 40V, Negative-QTOF | splash10-0a4m-9671000000-5091f0b279d4adf08fe9 | 2021-10-12 | Wishart Lab | View Spectrum |
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