Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:52 UTC |
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Update date | 2019-11-26 03:11:42 UTC |
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Primary ID | FDB015496 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Coniferyl alcohol |
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Description | Coniferyl alcohol is an intermediate in biosynthesis of eugenol and of stilbene and coumarin. Gum benzoin contains significant amount of coniferyl alcohol and its esters.; Coniferyl alcohol is an organic compound. This colourless crystalline solid is a phytochemical, one of the monolignols. It is synthetized via the phenylpropanoid biochemical pathway. When copolymerized with related aromatic compounds, coniferyl alcohol forms lignin or lignans. [HMDB]. Coniferyl alcohol is found in many foods, some of which are canada blueberry, eggplant, winged bean, and flaxseed. |
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CAS Number | 458-35-5 |
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Structure | |
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Synonyms | Synonym | Source |
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(Z)-Coniferyl alcohol | ChEMBL | (e) 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol | HMDB | 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol | db_source | 3-(4-Hydroxy-3-methoxyphenyl)allyl alcohol | biospider | 4-((1e)-3-Hydroxy-1-propenyl)-2-methoxyphenol | HMDB | 4-(3-Hydroxy-1-propenyl)-2-methoxy-phenol | HMDB | 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol | ChEBI | 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol, 9CI | db_source | 4-[(1E)-3-Hydroxy-1-propenyl]-2-methoxyphenol | biospider | 4-[(1e)-3-Hydroxyprop-1-en-1-yl]-2-methoxyphenol | HMDB | 4-Hydroxy-3-methoxycinnamic alcohol | biospider | 4-Hydroxy-3-methoxycinnamyl alcohol | HMDB | Coniferol | biospider | Coniferyl alcohol | db_source | Coniferyl-alcohol | HMDB | Coniferylic alcohol | biospider | e-Coniferyl alcohol | HMDB | epsilon-Coniferyl alcohol | HMDB | gamma-Hydroxyisoeugenol | HMDB | Lubanol | db_source | p-hydroxy-m-methoxycinnamyl alcohol | biospider | trans-Coniferyl alcohol | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O3 |
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IUPAC name | 4-[(1Z)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol |
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InChI Identifier | InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2- |
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InChI Key | JMFRWRFFLBVWSI-IHWYPQMZSA-N |
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Isomeric SMILES | [H]\C(CO)=C(/[H])C1=CC(OC)=C(O)C=C1 |
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Average Molecular Weight | 180.2005 |
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Monoisotopic Molecular Weight | 180.07864425 |
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Classification |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Cinnamyl alcohol
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- 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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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 66.65%; H 6.71%; O 26.64% | DFC |
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Melting Point | Mp 78° (74-75°) | DFC |
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Boiling Point | Bp3 163-165° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | pKa1 9.54 (25°) | DFC |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | Coniferyl alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0w2j-0900000000-4ed727af0bc239227923 | 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 | splash10-03e9-0900000000-786f39468f83e72f765e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03e9-1900000000-ad266ba4d191e43214b3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lzi-7900000000-e74e02e2d05d03236e9b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-364a74211397b4742466 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-0900000000-c561bb4a95480c72c4d9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-3900000000-1a442d3f09bb64e59063 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 1266063 |
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ChEMBL ID | CHEMBL501870 |
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KEGG Compound ID | C00590 |
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Pubchem Compound ID | 1549095 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17745 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12915 |
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CRC / DFC (Dictionary of Food Compounds) ID | KCV60-K:KCV61-L |
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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 | C00043990 |
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HET ID | N7I |
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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 | Coniferyl_alcohol |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Peroxiredoxin-6 | PRDX6 | P30041 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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