Record Information |
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Version | 1.0 |
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Creation date | 2019-10-16 14:40:43 UTC |
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Update date | 2019-10-16 14:40:43 UTC |
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Primary ID | FDB093753 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Rumenic 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. Based on a literature review a significant number of articles have been published on Bovinic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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(9Z,11E)-Octadecadienoic acid | ChEBI | (Z,e)-Octadeca-9,11-dienoic acid | ChEBI | 9(Z),11(e)-Octadecadienoic acid | ChEBI | 9,11-cis,trans-Octadecanoic acid | ChEBI | 9-cis-11-trans-Linoleic acid | ChEBI | C18:2, N-7,9 trans,cis | ChEBI | cis-9,trans-11 Conjugated linoleic acid | ChEBI | cis-9,trans-11-CLA | ChEBI | Rumenic acid | ChEBI | 9-cis,11-trans-Octadecadienoate | Kegg | (9Z,11E)-Octadecadienoate | Generator | (Z,e)-Octadeca-9,11-dienoate | Generator | 9(Z),11(e)-Octadecadienoate | Generator | 9,11-cis,trans-Octadecanoate | Generator | 9-cis-11-trans-Linoleate | Generator | cis-9,trans-11 Conjugated linoleate | Generator | Rumenate | Generator | 9-cis,11-trans-Octadecadienoic acid | Generator | Bovinate | Generator | (9Z,11E)-Conjugated linoleic acid | HMDB | (9Z,11E)-Octadeca-9,11-dienoate | HMDB | (9Z,11E)-Octadeca-9,11-dienoic acid | HMDB | 9-cis,11-trans-Octadecadienoic acid solution | HMDB | 9Z,11E-CLA | HMDB | 9Z,11E-Octadecadienoate | HMDB | 9Z,11E-Octadecadienoic acid | HMDB | cis-9, trans-11-Octadecadienoate | HMDB | cis-9, trans-11-Octadecadienoic acid | HMDB | Conjugated (9Z,11E)-linoleic acid solution | HMDB | (9Z,11E)-9,11-Octadecadienoic acid | HMDB | 9,11-Linoleic acid | HMDB | 9,11-Linoleic acid, (Z,e)-isomer | HMDB | cis-9-trans-11-Octadecadienoic acid | HMDB | 9,11-Isolinoleic acid | HMDB | 9,11-Octadecadienoic acid | HMDB | 9-cis-11-trans-Octadecadienoic acid | HMDB | Octadeca-9,11-dienoic acid | HMDB | 9,11-Octadecadienoate | HMDB | c9t11 CLA | HMDB | 9-cis,11-trans-Linoleic acid | HMDB | FA(18:2(9Z,11E)) | HMDB | cis-9,trans-11-Octadecadienoic acid | HMDB | trans-11-cis-9-Octadecadienoic acid | HMDB | Bovinic acid | HMDB |
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Predicted Properties | |
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Chemical Formula | C18H32O2 |
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IUPAC name | (9Z,11E)-octadeca-9,11-dienoic acid |
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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-GOJKSUSPSA-N |
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Isomeric SMILES | [H]\C(CCCCCC)=C(\[H])/C(/[H])=C(/[H])CCCCCCCC(O)=O |
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Average Molecular Weight | 280.4455 |
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Monoisotopic Molecular Weight | 280.240230268 |
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Classification |
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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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Foods | Dairy products Meats: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Rumenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9550000000-f91f775c11691e572339 | Spectrum | Predicted GC-MS | Rumenic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-9531000000-ff0f0a6283e777000b03 | Spectrum | Predicted GC-MS | Rumenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Rumenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - ESI-TOF 10V, Negative | splash10-004i-0090000000-e92f42e010cf8de7d842 | 2017-09-12 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 30V, Negative | splash10-004i-0090000000-b39dc5a43bb0b5730a2f | 2017-09-12 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF 20V, Negative | splash10-004i-0090000000-5eb9e4ae49ad1fb539cd | 2017-09-12 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-TOF , Negative | splash10-004i-0091010000-52cb4af6370469644ffa | 2017-09-12 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-TOF , negative | splash10-004i-0090000000-e92f42e010cf8de7d842 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-TOF , negative | splash10-004i-0090000000-b39dc5a43bb0b5730a2f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-TOF , negative | splash10-004i-0090000000-5eb9e4ae49ad1fb539cd | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0090000000-e92f42e010cf8de7d842 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0090000000-5eb9e4ae49ad1fb539cd | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-004i-0090000000-b39dc5a43bb0b5730a2f | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-f1e9e4b543f7d4f48bf8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ti-0090000000-665523c6142ff4e39c96 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9230000000-b43315d97b9995f922a3 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-03fd7d53d39127d02766 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-1090000000-c03baa3d5c1c48e8c45c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9310000000-07f427d77d98dab09f40 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-f2c6c9de24118516f0db | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-022j-5690000000-f4c090f44fe34f660b19 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9830000000-42ee75da80e6ee682b90 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01qa-5590000000-6740409ad0ee9d0c387c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05mk-9510000000-78bd3b0ecfca1dab2bac | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0apm-9000000000-98f6af2debd76c0c3c6e | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | FOBI:08826 |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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