| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 23:15:01 UTC |
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| Update Date | 2020-06-04 21:15:52 UTC |
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| BMDB ID | BMDB0005047 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 9E,11E-Octadecadienoic acid |
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| Description | Bovinic acid, also known as rumenic acid or rumenate, 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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| 9,11-Linoleic acid | HMDB, MeSH | | CLA 80 | HMDB | | Conjugated linoleic acid | HMDB | | delta9,11-Octadecadienoate | HMDB | | Nouracid de 554 | HMDB | | Ricineic acid | HMDB | | Ricinenic acid | HMDB | | Selin cla | HMDB | | 9,11-Linoleic acid, (E,E)-isomer | MeSH, HMDB | | 9,11-Isolinoleic acid | MeSH, HMDB | | Octadeca-9,11-dienoic acid | MeSH, HMDB | | 9,11-Octadecadienoate | MeSH, HMDB | | (9E,11E)-9,11-Octadecadienoic acid | HMDB, ChEBI | | (9E,11E)-Octadecadienoic acid | HMDB | | 9,11-Conjugated linoleic acid | HMDB | | 9-trans,11-trans-Linoleic acid | HMDB | | 9-trans,11-trans-Octadecadienoic acid | HMDB, ChEBI | | 9E,11E-Octadecadienoic acid | HMDB | | FA(18:2(9E,11E)) | HMDB | | delta9,11-Octadecadienoic acid | HMDB | | trans-11-trans-9-Octadecadienoic acid | HMDB | | trans-9,trans-11 Conjugated linoleic acid | HMDB | | trans-9,trans-11-Octadecadienoic acid | HMDB | | Δ9,11-Octadecadienoic acid | HMDB | | 9E,11E-Octadecadienoate | Generator | | 10E,12Z-Octadecadienoate | Generator | | (E,E)-9,11-Octadecadienoic acid | ChEBI | | (E,E)-Isolinoleic acid | ChEBI | | 9-trans, 11-trans-CLA | ChEBI | | 9-trans,11-trans-Conjugated linoleic acid | ChEBI | | 9E,11E-CLA | ChEBI | | 9t,11t-CLA | ChEBI | | Conjugated (9E,11E)-linoleic acid | ChEBI | | Isolinoleic acid | ChEBI | | Mangold's acid | ChEBI | | trans,trans-9,11-Octadecadienoic acid | ChEBI | | trans-9, trans-11-Octadecadienoic acid | ChEBI | | (9E,11E)-9,11-Octadecadienoate | Generator | | (E,E)-9,11-Octadecadienoate | Generator | | (E,E)-Isolinoleate | Generator | | 9-trans,11-trans-Conjugated linoleate | Generator | | 9-trans,11-trans-Octadecadienoate | Generator | | Conjugated (9E,11E)-linoleate | Generator | | Isolinoleate | Generator | | trans,trans-9,11-Octadecadienoate | Generator | | trans-9, trans-11-Octadecadienoate | Generator |
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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,11E)-octadeca-9,11-dienoic acid |
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| Traditional Name | 9E,11E-octadecadienoic acid |
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| CAS Registry Number | 1839-11-8 |
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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-XBLVEGMJSA-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 | |
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| Ontology |
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| Status | Detected and Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cell membrane
- Cytoplasm
- Membrane
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| Physical Properties |
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| State | Liquid |
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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 20V, Negative | splash10-004i-0090000000-d3517fc9c425686f3f47 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-004i-0090000000-dfad2b4819a8e09aeb74 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-004i-0093020000-3713e3e16e9fc8ff9d4e | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF 30V, Negative | splash10-004i-0090000000-1ab95baf25a47f7edbbe | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - ESI-TOF , Negative | splash10-004i-0091000000-88b67552039f5c14c7ea | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-TOF , negative | splash10-004i-0090000000-d3517fc9c425686f3f47 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-TOF , negative | splash10-004i-0090000000-dfad2b4819a8e09aeb74 | View in MoNA |
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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-TOF , negative | splash10-004i-0090000000-1ab95baf25a47f7edbbe | 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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| General References | - Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
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