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 07:25:52 UTC |
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Update Date | 2021-09-26 23:01:53 UTC |
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HMDB ID | HMDB0250426 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid |
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Description | 11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review very few articles have been published on 11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3e,7e,11r,12e)-11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic 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)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O InChI=1S/C20H32O4/c1-15(2)18(21)11-13-20(5,24)12-7-10-16(3)8-6-9-17(4)14-19(22)23/h9-11,13,15,24H,6-8,12,14H2,1-5H3,(H,22,23) |
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Synonyms | Value | Source |
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11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoate | Generator | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoate | 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 | 11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid |
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Traditional Name | 11-hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O |
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InChI Identifier | InChI=1S/C20H32O4/c1-15(2)18(21)11-13-20(5,24)12-7-10-16(3)8-6-9-17(4)14-19(22)23/h9-11,13,15,24H,6-8,12,14H2,1-5H3,(H,22,23) |
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InChI Key | HHAZEYQYXPTXMT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Diterpenoids |
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Direct Parent | Acyclic diterpenoids |
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Alternative Parents | |
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Substituents | - Acyclic diterpenoid
- Long-chain fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Branched fatty acid
- Fatty acyl
- Fatty acid
- Unsaturated fatty acid
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Enone
- Acryloyl-group
- Ketone
- Monocarboxylic acid or derivatives
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 191.483 | 30932474 | DeepCCS | [M-H]- | 189.125 | 30932474 | DeepCCS | [M-2H]- | 222.012 | 30932474 | DeepCCS | [M+Na]+ | 197.576 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid | CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O | 4266.3 | Standard polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid | CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O | 2355.6 | Standard non polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid | CC(C)C(=O)C=CC(C)(O)CCC=C(C)CCC=C(C)CC(O)=O | 2448.7 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TMS,isomer #1 | CC(=CCCC(C)(C=CC(O[Si](C)(C)C)=C(C)C)O[Si](C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C | 2678.0 | Semi standard non polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TMS,isomer #1 | CC(=CCCC(C)(C=CC(O[Si](C)(C)C)=C(C)C)O[Si](C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C | 2519.9 | Standard non polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TMS,isomer #1 | CC(=CCCC(C)(C=CC(O[Si](C)(C)C)=C(C)C)O[Si](C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C | 2617.8 | Standard polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TBDMS,isomer #1 | CC(=CCCC(C)(C=CC(O[Si](C)(C)C(C)(C)C)=C(C)C)O[Si](C)(C)C(C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C(C)(C)C | 3366.9 | Semi standard non polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TBDMS,isomer #1 | CC(=CCCC(C)(C=CC(O[Si](C)(C)C(C)(C)C)=C(C)C)O[Si](C)(C)C(C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C(C)(C)C | 3046.3 | Standard non polar | 33892256 | (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid,3TBDMS,isomer #1 | CC(=CCCC(C)(C=CC(O[Si](C)(C)C(C)(C)C)=C(C)C)O[Si](C)(C)C(C)(C)C)CCC=C(C)CC(=O)O[Si](C)(C)C(C)(C)C | 2835.8 | Standard 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 - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-007o-6973000000-6671f1bc0733d3ec5bb9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid GC-MS (TBDMS_2_3) - 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 - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 10V, Positive-QTOF | splash10-014r-1379000000-bacf49d0fdf168cb02dd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 20V, Positive-QTOF | splash10-0f8c-4693000000-1f3247d9b17128ab8857 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 40V, Positive-QTOF | splash10-0006-9300000000-0e2ce40b50a7e4dfada5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 10V, Negative-QTOF | splash10-000i-0009000000-37c18b43677a66c7b0e4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 20V, Negative-QTOF | splash10-01ba-1095000000-b2fbf8138fd71c5638ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3E,7E,11R,12E)-11-Hydroxy-3,7,11,15-tetramethyl-14-oxohexadeca-3,7,12-trienoic acid 40V, Negative-QTOF | splash10-05i0-5593000000-f7a60c99aa6583aa0f01 | 2021-10-12 | Wishart Lab | View Spectrum |
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