Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:22:20 UTC |
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Update date | 2019-11-26 03:21:47 UTC |
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Primary ID | FDB030494 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-coumaryl alcohol |
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Description | 4-coumaryl alcohol, also known as 4-hydroxycinnamyl alcohol or 4-coumaric acid, (E)-isomer, is a member of the class of compounds known as cinnamyl alcohols. Cinnamyl alcohols are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. 4-coumaryl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 4-coumaryl alcohol can be synthesized from (E)-cinnamyl alcohol. 4-coumaryl alcohol is also a parent compound for other transformation products, including but not limited to, trans-coumaryl acetate, p-hydroxyphenyl lignin, and 4-hydroxy cinnamyl alcohol diacetate. 4-coumaryl alcohol can be found in a number of food items such as lemon balm, ginseng, red raspberry, and feijoa, which makes 4-coumaryl alcohol a potential biomarker for the consumption of these food products. 4-coumaryl alcohol can be found primarily in human testes tissue. Paracoumaryl alcohol, also called p-coumaryl alcohol, 4-coumaryl alcohol, 4-hydroxycinnamyl alcohol, or 4-(3-hydroxy-1-propenyl)phenol, is a phytochemical, one of the monolignols. It is synthesized via the phenylpropanoid biochemical pathway. When polymerized, p-coumaryl alcohol forms lignin or lignans . |
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CAS Number | 3690-05-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H10O2 |
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IUPAC name | 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol |
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InChI Identifier | InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ |
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InChI Key | PTNLHDGQWUGONS-OWOJBTEDSA-N |
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Isomeric SMILES | OC\C=C\C1=CC=C(O)C=C1 |
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Average Molecular Weight | 150.1745 |
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Monoisotopic Molecular Weight | 150.068079564 |
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Classification |
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Description | Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamyl alcohols |
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Sub Class | Not Available |
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Direct Parent | Cinnamyl alcohols |
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Alternative Parents | |
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Substituents | - Cinnamyl alcohol
- Styrene
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 4-coumaryl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0l1i-2900000000-35b232588497df392bcc | Spectrum | Predicted GC-MS | 4-coumaryl alcohol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fu-9360000000-71f6e35237794477c995 | Spectrum | Predicted GC-MS | 4-coumaryl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f89-0900000000-d0aa38e43ffe69c65dce | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-1900000000-f35b26b4169e49f89651 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-9600000000-feffeb0ec4d7bfd7e421 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-aa3fec540eb5ff87fecf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-926f68e15b016ddc1bf9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05nf-6900000000-53b966254d033e195810 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a59-0900000000-ef3175d0cc2e2c422a13 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ae9-4900000000-512eaa23bb6e2ec1bf3b | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9200000000-835e5fb65c2a8f70004b | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-0900000000-8d131986ef2454e28919 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-0900000000-c01ea2304d08f2059c07 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3900000000-6bda1a3cbe19b1fee9f7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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