Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:34:56 UTC |
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Update Date | 2023-02-21 17:19:29 UTC |
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HMDB ID | HMDB0030124 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Prenol |
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Description | Prenol, also known as prenyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, prenol is considered to be a fatty alcohol. Prenol is a fruity, green, and herb tasting compound. Prenol has been detected, but not quantified in, several different foods, such as fats and oils, breakfast cereal, citrus, red raspberries (Rubus idaeus), and fruits. This could make prenol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Prenol. |
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Structure | InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 |
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Synonyms | Value | Source |
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3-Methyl-2-buten-1-ol | ChEBI | Prenyl alcohol | Kegg | 2-Butenol, 3-methyl | HMDB | 3,3-Dimethylallyl alcohol | HMDB | 3-Methyl-2-butene-1-ol | HMDB | 3-Methyl-2-butenol | HMDB | 3-Methyl-2-butenyl alcohol | HMDB | 3-Methylbut-2-en-1-ol | HMDB, MeSH | 3-Methylcrotyl alcohol | HMDB | Butenol methyl | HMDB | Dimethylallyl alcohol | HMDB | FEMA 3647 | HMDB | Isopentenol | HMDB | Isopentenyl alcohol | HMDB | Methyl-3-but-2-en-1-ol | HMDB | Prenol | MeSH |
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Chemical Formula | C5H10O |
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Average Molecular Weight | 86.1323 |
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Monoisotopic Molecular Weight | 86.073164942 |
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IUPAC Name | 3-methylbut-2-en-1-ol |
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Traditional Name | prenol |
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CAS Registry Number | 556-82-1 |
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SMILES | CC(C)=CCO |
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InChI Identifier | InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 |
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InChI Key | ASUAYTHWZCLXAN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Primary alcohols |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Prenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9000000000-0a44046f690387f31abb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prenol GC-MS (1 TMS) - 70eV, Positive | splash10-006x-9200000000-e30038d73acaca32e815 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Prenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00du-9000000000-43ea05d6aa3bb1c40593 | 2015-03-01 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Prenol 10V, Positive-QTOF | splash10-0a4i-9000000000-cfa7bc85e1c8ea3bcf8b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Prenol 20V, Positive-QTOF | splash10-0a4i-9000000000-c4f06301285596b1369f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Prenol 40V, Positive-QTOF | splash10-0006-9000000000-42fe9455b931a6b2be41 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 10V, Positive-QTOF | splash10-014r-9000000000-20ac52b15506504862ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 20V, Positive-QTOF | splash10-014i-9000000000-9a282ab109712e8d48fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 40V, Positive-QTOF | splash10-0uxr-9000000000-c04a5c1a5efac8e51c03 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 10V, Negative-QTOF | splash10-000i-9000000000-49e99dc6b831ec0c9ed5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 20V, Negative-QTOF | splash10-0a4r-9000000000-5d400f8de64ab834b4eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 40V, Negative-QTOF | splash10-0aor-9000000000-39ee13a7916854078981 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 10V, Positive-QTOF | splash10-014i-9000000000-ec566957fca13f183c85 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 20V, Positive-QTOF | splash10-014l-9000000000-95c9eddc2bf9161e06d3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 40V, Positive-QTOF | splash10-0006-9000000000-74e516f8a235417dee61 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 10V, Negative-QTOF | splash10-000i-9000000000-2091e44a102d8284a813 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 20V, Negative-QTOF | splash10-000i-9000000000-93a4ef8eb37f598b0b5e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Prenol 40V, Negative-QTOF | splash10-0uxu-9000000000-c946542e67b770bfb622 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Clostridium difficile infection | | details |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB001927 |
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KNApSAcK ID | C00055661 |
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Chemspider ID | 10700 |
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KEGG Compound ID | C01390 |
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BioCyc ID | PRENOL |
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BiGG ID | Not Available |
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Wikipedia Link | Prenol |
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METLIN ID | Not Available |
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PubChem Compound | 11173 |
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PDB ID | Not Available |
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ChEBI ID | 16019 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1032261 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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