Record Information |
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Version | 2.0 |
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Created at | 2020-11-23 19:39:06 UTC |
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Updated at | 2024-09-03 04:16:32 UTC |
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NP-MRD ID | NP0002734 |
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Natural Product DOI | https://doi.org/10.57994/0700 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4-Hydroxy-3-methoxycinnamaldehyde |
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Provided By | BMRB |
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Description | Coniferaldehyde 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. Coniferaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 4-Hydroxy-3-methoxycinnamaldehyde was first documented in 2012 (PMID: 22466741). Based on a literature review very few articles have been published on Coniferaldehyde (PMID: 22034160). |
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Structure | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C([H])=O)C([H])=C1OC([H])([H])[H] InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ |
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Synonyms | Value | Source |
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(e)-Coniferaldehyde | ChEBI | 4-Hydroxy-3-methoxycinnamaldehyde | ChEBI | Ferulaldehyde | ChEBI | Coniferaldehyde | ChEBI | trans-Coniferyl aldehyde | ChEBI, MeSH, HMDB | Coniferyl aldehyde | MeSH, HMDB | 4-HM-CA | MeSH, HMDB | Coniferaldehyde, (e)-isomer | MeSH, HMDB | Coniferylaldehyde | MeSH, HMDB | (2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenal | HMDB | (2E)-4-Hydroxy-3-methoxycinnamaldehyde | HMDB | (E)-3-(4-Hydroxy-3-methoxyphenyl)acrylaldehyde | HMDB | (E)-3-(4-Hydroxy-m-methoxyphenyl)prop-2-enal | HMDB | (E)-Coniferyl aldehyde | HMDB | (E)-Ferulaldehyde | HMDB | 2-Methoxy-4-(3-oxo-1-propenyl)phenol | HMDB | 3-(4-Hydroxy-3-methoxyphenyl)-2-propenal | HMDB | 3-(4-Hydroxy-3-methoxyphenyl)acrolein | HMDB | 3-(4-Hydroxy-3-methoxyphenyl)propenal | HMDB | 3-Methoxy-4-hydroxycinnamaldehyde | HMDB | 4-Hydroxy-3-methoxy-trans-cinnamaldehyde | HMDB | 4-Hydroxy-3-methoxyzimtaldehyde | HMDB | E-Coniferyl aldehyde | HMDB | Ferulic aldehyde | HMDB | Ferulyl aldehyde | HMDB | p-Coniferaldehyde | HMDB | trans-Coniferaldehyde | HMDB | trans-Ferulaldehyde | HMDB |
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Chemical Formula | C10H10O3 |
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Average Mass | 178.1846 Da |
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Monoisotopic Mass | 178.06299 Da |
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IUPAC Name | (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal |
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Traditional Name | coniferaldehyde |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=CC(\C=C\C=O)=C1 |
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InChI Identifier | InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ |
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InChI Key | DKZBBWMURDFHNE-NSCUHMNNSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | jtkp6n@mail.missouri.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | jtkp6n@mail.missouri.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Not Available | Not Available | 2023-06-26 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Not Available | Not Available | 2023-06-26 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, DMSO, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, DMSO, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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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 | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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