Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 23:21:31 UTC |
---|
Update Date | 2022-03-07 02:55:37 UTC |
---|
HMDB ID | HMDB0038073 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Octadecyl fumarate |
---|
Description | Octadecyl fumarate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Octadecyl fumarate. |
---|
Structure | CCCCCCCCCCCCCCCCCCOC(=O)\C=C/C(O)=O InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18- |
---|
Synonyms | Value | Source |
---|
Octadecyl fumaric acid | Generator | Monostearyl fumarate | HMDB | Stearyl fumarate | HMDB |
|
---|
Chemical Formula | C22H40O4 |
---|
Average Molecular Weight | 368.5506 |
---|
Monoisotopic Molecular Weight | 368.292659768 |
---|
IUPAC Name | (2Z)-4-(octadecyloxy)-4-oxobut-2-enoic acid |
---|
Traditional Name | (2Z)-4-(octadecyloxy)-4-oxobut-2-enoic acid |
---|
CAS Registry Number | 1741-93-1 |
---|
SMILES | CCCCCCCCCCCCCCCCCCOC(=O)\C=C/C(O)=O |
---|
InChI Identifier | InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18- |
---|
InChI Key | MHQJUHSHQGQVTM-HNENSFHCSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty acid esters |
---|
Direct Parent | Fatty acid esters |
---|
Alternative Parents | |
---|
Substituents | - Fatty acid ester
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- 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 | |
---|
Role | |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 93 - 94 °C | 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 IndicesUnderivatizedDerivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Octadecyl fumarate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9240000000-c2fed47948322c9e2e8c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octadecyl fumarate GC-MS (1 TMS) - 70eV, Positive | splash10-00di-3941100000-a6499f91de3105d1e018 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Octadecyl fumarate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 10V, Positive-QTOF | splash10-0uxr-2029000000-1d8173844086573d8d4e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 20V, Positive-QTOF | splash10-0uk9-9385000000-cea678137dafef20f920 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 40V, Positive-QTOF | splash10-0h2g-9760000000-aba0decbfcfb4436c820 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 10V, Negative-QTOF | splash10-014j-6129000000-5e045accda5b9fda9b75 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 20V, Negative-QTOF | splash10-014i-9433000000-d2927dab17102f0f06fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 40V, Negative-QTOF | splash10-0gi1-9120000000-7f29876802461f8a8b01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 10V, Negative-QTOF | splash10-014i-3209000000-a3045edbf1a111aab4b2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 20V, Negative-QTOF | splash10-00xs-9111000000-ed27b22e151e59481007 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 40V, Negative-QTOF | splash10-00di-9000000000-5355140fa15ef2e0093d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 10V, Positive-QTOF | splash10-0uxr-2398000000-b5c0ec3f8ca136581e35 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 20V, Positive-QTOF | splash10-0uk9-8494000000-2465ca58d18251fa8629 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Octadecyl fumarate 40V, Positive-QTOF | splash10-05tb-9200000000-6ca71324f44adde6cd0e | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|
General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
|
---|