Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 00:36:10 UTC |
---|
Update Date | 2021-09-26 22:57:22 UTC |
---|
HMDB ID | HMDB0247599 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 9-Hydroxylinoleic acid |
---|
Description | 9-Hydroxylinoleic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on 9-Hydroxylinoleic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-hydroxylinoleic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Hydroxylinoleic 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. |
---|
Structure | CCCCCC=CCC=C(O)CCCCCCCC(O)=O InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,14,19H,2-5,7,9-13,15-16H2,1H3,(H,20,21) |
---|
Synonyms | Value | Source |
---|
9-Hydroxylinoleate | Generator | 9-Hydroxyoctadeca-9,12-dienoate | HMDB |
|
---|
Chemical Formula | C18H32O3 |
---|
Average Molecular Weight | 296.451 |
---|
Monoisotopic Molecular Weight | 296.23514489 |
---|
IUPAC Name | 9-hydroxyoctadeca-9,12-dienoic acid |
---|
Traditional Name | 9-hydroxyoctadeca-9,12-dienoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCC=CCC=C(O)CCCCCCCC(O)=O |
---|
InChI Identifier | InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,14,19H,2-5,7,9-13,15-16H2,1H3,(H,20,21) |
---|
InChI Key | JDOLBVXUTAGQDQ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Lineolic acids and derivatives |
---|
Direct Parent | Lineolic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Octadecanoid
- Long-chain fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-9770000000-9a923ede4b6ea8eb3a7d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Hydroxylinoleic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxylinoleic acid 10V, Positive-QTOF | splash10-004j-1290000000-e2ada0aae0021ae92d09 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxylinoleic acid 20V, Positive-QTOF | splash10-0a4j-9530000000-40ebe25cc89f20a79159 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxylinoleic acid 40V, Positive-QTOF | splash10-0api-9100000000-3832483e5e9a20a6dda1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxylinoleic acid 10V, Negative-QTOF | splash10-0002-0090000000-ac1c086be68f1b68836b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxylinoleic acid 20V, Negative-QTOF | splash10-002b-0590000000-f8755d2c5ff9157b4e5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 9-Hydroxylinoleic acid 40V, Negative-QTOF | splash10-054o-5920000000-d9bc42915ef4c635daad | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|