Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:06:22 UTC |
---|
Update Date | 2021-09-26 22:51:14 UTC |
---|
HMDB ID | HMDB0243887 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 1-Hexacosanol |
---|
Description | hexacosan-1-ol, also known as ceryl alcohol or hexacosyl alcohol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, hexacosan-1-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on hexacosan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-hexacosanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Hexacosanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CCCCCCCCCCCCCCCCCCCCCCCCCCO InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3 |
---|
Synonyms | Value | Source |
---|
1-Hexacosanol | ChEBI | Ceryl alcohol | ChEBI | Cerylic alcohol | ChEBI | Hexacosyl alcohol | ChEBI | N-Hexacosanol | ChEBI | 1-Hexacosanol, aluminum (1:3) salt | MeSH |
|
---|
Chemical Formula | C26H54O |
---|
Average Molecular Weight | 382.7064 |
---|
Monoisotopic Molecular Weight | 382.41746635 |
---|
IUPAC Name | hexacosan-1-ol |
---|
Traditional Name | ceryl alcohol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCO |
---|
InChI Identifier | InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3 |
---|
InChI Key | IRHTZOCLLONTOC-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Fatty Acyls |
---|
Sub Class | Fatty alcohols |
---|
Direct Parent | Fatty alcohols |
---|
Alternative Parents | |
---|
Substituents | - Fatty alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
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 |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hexacosanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ugl-3950000000-f8487223a9e02f1306d3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hexacosanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hexacosanol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Hexacosanol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a5c-9100000000-3f275c82fbecc0e0fe33 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 10V, Positive-QTOF | splash10-0159-0009000000-ee72b4dc2fae4710e1db | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 20V, Positive-QTOF | splash10-0159-3459000000-65c60736e8312a95097e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 40V, Positive-QTOF | splash10-052f-8974000000-24e242ace51ef2ea9063 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 10V, Negative-QTOF | splash10-001i-0009000000-940a79896b7afeb4b273 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 20V, Negative-QTOF | splash10-001i-0009000000-6d12e5d75892b24856f9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 40V, Negative-QTOF | splash10-01oy-9558000000-a87d7616fd71e7661a6a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 10V, Positive-QTOF | splash10-001i-1009000000-0df197b3979c682df9de | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 20V, Positive-QTOF | splash10-053r-9005000000-1748db3a63daf2a50f3e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 40V, Positive-QTOF | splash10-0a4l-9000000000-4e753f033dbcb0d67981 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 10V, Negative-QTOF | splash10-001i-0009000000-8a5db6b60d7d7a5f4455 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 20V, Negative-QTOF | splash10-001i-0009000000-1dcf9924a037b3565202 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Hexacosanol 40V, Negative-QTOF | splash10-053r-3119000000-b06dca61bdc18538bb5a | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
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 | Not Available |
---|
KNApSAcK ID | C00001255 |
---|
Chemspider ID | 61478 |
---|
KEGG Compound ID | C08381 |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | 1-Hexacosanol |
---|
METLIN ID | Not Available |
---|
PubChem Compound | Not Available |
---|
PDB ID | Not Available |
---|
ChEBI ID | 28415 |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | rw1154381 |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
|
---|