Record Information |
---|
Version | 2.0 |
---|
Creation Date | 2012-08-09 09:16:16 -0600 |
---|
Update Date | 2015-09-13 12:56:16 -0600 |
---|
Secondary Accession Numbers | |
---|
Identification |
---|
Name: | Vaccenic acid |
---|
Description | Vaccenic acid is an unsaturated 18 chain fatty acid (18:1n7) is present at about 25% of the concentration of 18:1n9 in most phospholipids. A notable exception is the phospholipid cardiolipin, which often contains as much 18:1n7 as 18:1n9. |
---|
Structure | |
---|
Synonyms: | - (11Z)-Octadecenoate
- (11Z)-Octadecenoic acid
- (Z)-Octadec-11-enoate
- (Z)-Octadec-11-enoic acid
- 11-Octadecenoate
- 11-Octadecenoic acid
- 11Z-octadecenoate
- 11Z-octadecenoic acid
- 18:1 trans-11.
- cis-Vaccenate
- Trans-11-octadecenoate
- Trans-11-octadecenoic acid
- Vaccenate
|
---|
Chemical Formula: | C18H34O2 |
---|
Weight: | Average: 282.4614 Monoisotopic: 282.255880332 |
---|
InChI Key: | UWHZIFQPPBDJPM-FPLPWBNLSA-N |
---|
InChI: | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- |
---|
CAS number: | 693-72-1 |
---|
IUPAC Name: | (11E)-octadec-11-enoic acid |
---|
Traditional IUPAC Name: | trans-vaccenic acid |
---|
SMILES: | CCCCCC\C=C/CCCCCCCCCC(O)=O |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acids and conjugates |
---|
Direct Parent | Long-chain fatty acids |
---|
Alternative Parents | |
---|
Substituents | - Long-chain 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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Physical Properties |
---|
State: | Solid |
---|
Charge: | -1 |
---|
Melting point: | 44 °C |
---|
Experimental Properties: | |
---|
Predicted Properties | |
---|
Biological Properties |
---|
Cellular Locations: | Membrane |
---|
Reactions: | |
---|
SMPDB Pathways: | |
---|
KEGG Pathways: | |
---|
EcoCyc Pathways: | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
Spectra |
---|
Spectra: | Spectrum Type | Description | Splash Key | |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-001i-0090000000-dee621bf09f57d88e5ed | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-001i-9340000000-654e2ea72d5477e26606 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0aou-9000000000-413d3363f22e7baf1df7 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - 30V, Positive | splash10-001i-0090000000-2a569bab7642a2f75401 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0090000000-dd6c9ec9fb483004fb56 | View in MoNA |
---|
LC-MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-6d641aebf861b449bc93 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-36b21b13adac790098f8 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00rj-4490000000-16982dc88f830f9024c2 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0096-9830000000-7359fa780da86e1ebab3 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-1b80c5a75129c09b94ae | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0090000000-6bb63cb21fc095c3aa5c | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9230000000-c86275a736982cfe3139 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-4290000000-ef21daa5591bbeb17f87 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-067j-9310000000-8cc733ca58b618258ca0 | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aou-9000000000-60e1d3c5c8de0e9f209c | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-8b8562cadde7e7a8ba4f | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-1090000000-827ccf4b0fb321cd543d | View in MoNA |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9220000000-9024da2ccb79132d937a | View in MoNA |
---|
MS | Mass Spectrum (Electron Ionization) | splash10-0apl-9200000000-f39f178414756ab6ad8a | View in MoNA |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
---|
1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
---|
2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | View in JSpectraViewer |
---|
|
---|
References |
---|
References: | - Schatowitz B, Gercken G: Simultaneous determination of C2-C22 non-esterified fatty acids and other metabolically relevant carboxylic acids in biological material by gas chromatography of their benzyl esters. J Chromatogr. 1988 Mar 18;425(2):257-68. Pubmed: 3372640
- van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
- Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A
|
---|
Synthesis Reference: | Not Available |
---|
Material Safety Data Sheet (MSDS) | Download (PDF) |
---|
Links |
---|
External Links: | |
---|