Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:40:36 UTC |
---|
Update Date | 2022-03-07 02:52:48 UTC |
---|
HMDB ID | HMDB0031042 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Avocadene |
---|
Description | Avocadene belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, avocadene is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on Avocadene. |
---|
Structure | OCC(O)CC(O)CCCCCCCCCCCC=C InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H34O3 |
---|
Average Molecular Weight | 286.4501 |
---|
Monoisotopic Molecular Weight | 286.250794954 |
---|
IUPAC Name | heptadec-16-ene-1,2,4-triol |
---|
Traditional Name | heptadec-16-ene-1,2,4-triol |
---|
CAS Registry Number | 83797-45-9 |
---|
SMILES | OCC(O)CC(O)CCCCCCCCCCCC=C |
---|
InChI Identifier | InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2 |
---|
InChI Key | DFEHQWFIOMAGBM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty alcohols |
---|
Direct Parent | Long-chain fatty alcohols |
---|
Alternative Parents | |
---|
Substituents | - Long chain fatty alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 | |
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Avocadene,1TMS,isomer #1 | C=CCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C | 2383.3 | Semi standard non polar | 33892256 | Avocadene,1TMS,isomer #2 | C=CCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C | 2342.6 | Semi standard non polar | 33892256 | Avocadene,1TMS,isomer #3 | C=CCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C | 2346.7 | Semi standard non polar | 33892256 | Avocadene,2TMS,isomer #1 | C=CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C)O[Si](C)(C)C | 2383.9 | Semi standard non polar | 33892256 | Avocadene,2TMS,isomer #2 | C=CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C)O[Si](C)(C)C | 2394.5 | Semi standard non polar | 33892256 | Avocadene,2TMS,isomer #3 | C=CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C)O[Si](C)(C)C | 2353.6 | Semi standard non polar | 33892256 | Avocadene,3TMS,isomer #1 | C=CCCCCCCCCCCCC(CC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2392.3 | Semi standard non polar | 33892256 | Avocadene,1TBDMS,isomer #1 | C=CCCCCCCCCCCCC(O)CC(O)CO[Si](C)(C)C(C)(C)C | 2609.5 | Semi standard non polar | 33892256 | Avocadene,1TBDMS,isomer #2 | C=CCCCCCCCCCCCC(O)CC(CO)O[Si](C)(C)C(C)(C)C | 2588.6 | Semi standard non polar | 33892256 | Avocadene,1TBDMS,isomer #3 | C=CCCCCCCCCCCCC(CC(O)CO)O[Si](C)(C)C(C)(C)C | 2586.6 | Semi standard non polar | 33892256 | Avocadene,2TBDMS,isomer #1 | C=CCCCCCCCCCCCC(CC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2838.2 | Semi standard non polar | 33892256 | Avocadene,2TBDMS,isomer #2 | C=CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2839.9 | Semi standard non polar | 33892256 | Avocadene,2TBDMS,isomer #3 | C=CCCCCCCCCCCCC(CC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2824.7 | Semi standard non polar | 33892256 | Avocadene,3TBDMS,isomer #1 | C=CCCCCCCCCCCCC(CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3061.6 | Semi standard non polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Avocadene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0303-9460000000-3dace0e528a4685a0099 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Avocadene GC-MS (3 TMS) - 70eV, Positive | splash10-0550-9342700000-5681306f3f3da18f4a3e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Avocadene 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 - Avocadene 10V, Positive-QTOF | splash10-014r-0090000000-bdd98d24045e68647ce2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 20V, Positive-QTOF | splash10-0i00-5390000000-ac687d58f3b652908ceb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 40V, Positive-QTOF | splash10-0a4i-9770000000-26d7c74cf7d365f96770 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 10V, Negative-QTOF | splash10-000i-1090000000-1934acc4cf3e276250f0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 20V, Negative-QTOF | splash10-0a6r-7090000000-a3a08bed15eba0b5b5d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 40V, Negative-QTOF | splash10-0a4i-9030000000-d4562d20395553016219 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 10V, Negative-QTOF | splash10-05n0-4090000000-a89d6564fed0f20f349d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 20V, Negative-QTOF | splash10-0006-9040000000-14c6be4dacabfa0047ea | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 40V, Negative-QTOF | splash10-052o-9160000000-915941a84819e80de36c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 10V, Positive-QTOF | splash10-00kr-1190000000-dbcdf9e363f19f63b497 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 20V, Positive-QTOF | splash10-0apr-9230000000-3923d514c48469171d2f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Avocadene 40V, Positive-QTOF | splash10-0a4i-9100000000-eb046af159a5a8d4376d | 2021-09-24 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | |
---|
Biospecimen Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| Not Available |
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB003037 |
---|
KNApSAcK ID | C00054700 |
---|
Chemspider ID | 139494 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 158573 |
---|
PDB ID | Not Available |
---|
ChEBI ID | 582699 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1824371 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
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.
|
---|