Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 21:24:32 UTC |
---|
Update Date | 2022-03-07 02:54:51 UTC |
---|
HMDB ID | HMDB0036287 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Campesteryl linoleate |
---|
Description | Campesteryl linoleate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Campesteryl linoleate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15- |
---|
Synonyms | Value | Source |
---|
Campesteryl linoleic acid | Generator | 14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoic acid | Generator |
|
---|
Chemical Formula | C46H78O2 |
---|
Average Molecular Weight | 663.1103 |
---|
Monoisotopic Molecular Weight | 662.60018174 |
---|
IUPAC Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate |
---|
Traditional Name | 14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate |
---|
CAS Registry Number | 86248-87-5 |
---|
SMILES | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C |
---|
InChI Identifier | InChI=1S/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15- |
---|
InChI Key | DWTYTVTUGPAKRN-QGLGPCELSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroid esters |
---|
Direct Parent | Steroid esters |
---|
Alternative Parents | Not Available |
---|
Substituents | Not Available |
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Campesteryl linoleate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0532-3268039000-93b83f794d7fa29f7931 | 2017-09-01 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Positive-QTOF | splash10-03di-2062229000-b9f9e7c49f8bd0d8955a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Positive-QTOF | splash10-0h3i-7195231000-fe35fe8ff7177aaf8cf0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Positive-QTOF | splash10-00kr-8296010000-3e56ffa502b932ae0750 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Negative-QTOF | splash10-03di-0024009000-066f27ef36c2040e0647 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Negative-QTOF | splash10-01ot-0059103000-89afca9ce47f23e4a21e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Negative-QTOF | splash10-001m-3029000000-72dd4ac31421ba373e6d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Positive-QTOF | splash10-08gr-9048158000-5b5f691b636075bf4f42 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Positive-QTOF | splash10-0ar9-9110000000-0c17efd5e8322bf604c9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Positive-QTOF | splash10-0693-9000000000-53e21eee53578677e7b9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 10V, Negative-QTOF | splash10-03di-0010009000-39e1b46507446e1228d5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 20V, Negative-QTOF | splash10-03di-0014009000-d842653272ee123bd1db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Campesteryl linoleate 40V, Negative-QTOF | splash10-0bvj-9524356000-eca5d801acef81fdde7d | 2021-09-23 | 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.
|
---|