| Record Information |
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| Version | 1.0 |
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| Creation Date | 2020-03-31 16:40:14 UTC |
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| Update Date | 2020-06-04 21:03:22 UTC |
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| BMDB ID | BMDB0109623 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | (9E,11Z)-9,11-Octadecadienoic Acid |
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| Description | Bovinic acid, also known as bovinate, 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. Bovinic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Bovinate | Generator | | (10E,12Z)-10,12-Octadecadienoate | HMDB | | (10E,12Z)-10,12-Octadecadienoic acid | HMDB | | 10-trans,12-cis-Linoleic acid | HMDB | | 10-trans-12-cis-Octadecadienoate | HMDB | | 10-trans-12-cis-Octadecadienoic acid | HMDB | | 10E,12Z-Octadecadienoate | HMDB | | trans-10,cis-12 Conjugated linoleic acid | HMDB | | trans-10-cis-12-Octadecadienoate | HMDB | | trans-10-cis-12-Octadecadienoic acid | HMDB | | (9Z,11E)-9,11-Octadecadienoic acid | MeSH | | 9,11-Isolinoleic acid | MeSH | | 9,11-Linoleic acid | MeSH | | 9,11-Linoleic acid, (e,e)-isomer | MeSH | | 9,11-Linoleic acid, (e,Z)-isomer | MeSH | | 9,11-Linoleic acid, (Z,e)-isomer | MeSH | | 9,11-Linoleic acid, (Z,Z)-isomer | MeSH | | 9,11-Linoleic acid, potassium salt | MeSH | | 9,11-Octadecadienoate | MeSH | | 9,11-Octadecadienoic acid | MeSH | | 9-cis-11-trans-Octadecadienoic acid | MeSH | | c9t11 CLA | MeSH | | cis-9-trans-11-Octadecadienoic acid | MeSH | | Octadeca-9,11-dienoic acid | MeSH | | Rumenic acid | MeSH |
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| Chemical Formula | C18H32O2 |
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| Average Molecular Weight | 280.4455 |
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| Monoisotopic Molecular Weight | 280.240230268 |
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| IUPAC Name | (9E,11Z)-octadeca-9,11-dienoic acid |
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| Traditional Name | linolelaidic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CCCCCC\C=C/C=C/CCCCCCCC(O)=O |
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| InChI Identifier | InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9+ |
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| InChI Key | JBYXPOFIGCOSSB-UQGDGPGGSA-N |
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| Chemical Taxonomy |
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| 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. |
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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 | Lineolic acids and derivatives |
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| Direct Parent | Lineolic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Octadecanoid
- Long-chain fatty acid
- Fatty acid
- Unsaturated fatty acid
- Straight chain fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| Status | Detected and Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9550000000-f91f775c11691e572339 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0079-9531000000-ff0f0a6283e777000b03 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-004i-0090000000-8c1cd1f8ffc64efeec3c | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 20V, Negative | splash10-004i-0090000000-38586249179f8a1229fc | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 30V, Negative | splash10-004i-0090000000-62a4185fa41d6545e722 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-004i-0092010000-9ed35273f7b305463ab9 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF , Negative | splash10-004i-0091010000-dbc6f486bd4b62b79961 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-f2c6c9de24118516f0db | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-022j-5690000000-f4c090f44fe34f660b19 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9830000000-42ee75da80e6ee682b90 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-f1e9e4b543f7d4f48bf8 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-0090000000-665523c6142ff4e39c96 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9230000000-b43315d97b9995f922a3 | View in MoNA |
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| Adipose Tissue | Detected and Quantified | 96.34 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Adipose Tissue | Detected and Quantified | 58.62 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Adipose Tissue | Detected and Quantified | 337.56 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Adipose Tissue | Detected and Quantified | 195.35 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Adipose Tissue | Detected and Quantified | 947.43 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | | Adipose Tissue | Detected and Quantified | 584.13 nmol/g of tissue | Not Specified | Not Specified | Normal | | details |
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