Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:48:43 UTC |
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Update Date | 2021-09-26 22:52:34 UTC |
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HMDB ID | HMDB0244667 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid |
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Description | 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid, also known as 14,15-epoxyarachidonic acid or 15-HPAA, belongs to the class of organic compounds known as hydroperoxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroperoxyl group and four CC double bonds. Based on a literature review very few articles have been published on 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 15-Hydroperoxyicosa-5,8,11,13-tetraenoic 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(OO)C=CC=CCC=CCC=CCCCC(O)=O InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22) |
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Synonyms | Value | Source |
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15-Hydroperoxyicosa-5,8,11,13-tetraenoate | Generator | 14,15-Epoxyarachidonic acid | HMDB | 15-HPAA | HMDB | 15-HPEA | HMDB | 15-HPETE | HMDB | 15-Hydroperoxy-5,8,11,13-eicosatetraenoic acid | HMDB | 15-Hydroperoxy-5,8,11,13-eicosatetraenoic acid, (e,Z,Z,Z)-isomer | HMDB | 15-Hydroperoxy-5,8,11,13-eicosatetraenoic acid, (S)-(e,Z,Z,Z)-isomer | HMDB | 15-Hydroperoxy-5,8,11,13-eicosatetraenoic acid, (Z,Z,Z,Z)-isomer | HMDB | 15-Hydroperoxy-5,8,11,14-eicosatetraenoic acid | HMDB | 15-Hydroperoxyarachidonic acid | HMDB | Arachidonic acid 15-hydroperoxide | HMDB |
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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 | 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid |
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Traditional Name | 15-hydroperoxyicosa-5,8,11,13-tetraenoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(OO)C=CC=CCC=CCC=CCCCC(O)=O |
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InChI Identifier | InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22) |
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InChI Key | BFWYTORDSFIVKP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hydroperoxyeicosatetraenoic acids. These are eicosanoic acids with an attached hydroperoxyl 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 | Hydroperoxyeicosatetraenoic acids |
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Alternative Parents | |
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Substituents | - Hydroperoxyeicosatetraenoic acid
- Long-chain fatty acid
- Hydroperoxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Allylic hydroperoxide
- Hydroperoxide
- Carboxylic acid derivative
- Alkyl hydroperoxide
- Carboxylic acid
- Peroxol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 181.144 | 30932474 | DeepCCS | [M-H]- | 178.786 | 30932474 | DeepCCS | [M-2H]- | 211.671 | 30932474 | DeepCCS | [M+Na]+ | 187.237 | 30932474 |
Predicted 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 - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0296-7691000000-10e52eac953fb64dc1a6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid GC-MS (TBDMS_1_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 - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid 10V, Positive-QTOF | splash10-0udr-0259000000-5a2a85ed38ed47d64c70 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid 20V, Positive-QTOF | splash10-0f79-1896000000-b6c85b7e90a53a2752ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid 40V, Positive-QTOF | splash10-00l6-9810000000-898d59f193fb8d513678 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid 10V, Negative-QTOF | splash10-0f79-0019000000-b91b825f9248bd953b5b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid 20V, Negative-QTOF | splash10-0udi-0059000000-b88743639188b44f6783 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid 40V, Negative-QTOF | splash10-0002-8091000000-62e6f1d45410fc34c98c | 2021-10-12 | Wishart Lab | View Spectrum |
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