Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:59:35 UTC |
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Update Date | 2023-02-21 17:29:57 UTC |
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HMDB ID | HMDB0060398 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Hydroxyconiferyl alcohol |
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Description | 5-Hydroxyconiferyl alcohol 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. 5-Hydroxyconiferyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Hydroxyconiferyl alcohol exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 5-Hydroxyconiferyl alcohol has been detected, but not quantified in, several different foods, such as pepper (c. baccatum), cowpea, jackfruits, common verbena, and bayberries. This could make 5-hydroxyconiferyl alcohol a potential biomarker for the consumption of these foods. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Structure | COC1=CC(\C=C\CO)=CC(O)=C1O InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+ |
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Synonyms | Not Available |
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Chemical Formula | C10H12O4 |
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Average Molecular Weight | 196.1999 |
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Monoisotopic Molecular Weight | 196.073558872 |
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IUPAC Name | 5-[(1E)-3-hydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol |
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Traditional Name | 5-hydroxyconiferyl alcohol |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\CO)=CC(O)=C1O |
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InChI Identifier | InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+ |
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InChI Key | NPNAJGCZQBQWQZ-NSCUHMNNSA-N |
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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 | |
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Substituents | - Cinnamyl alcohol
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Catechol
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organooxygen compound
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen 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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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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5-Hydroxyconiferyl alcohol,1TMS,isomer #1 | COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O)=C1O | 2091.3 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,1TMS,isomer #2 | COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C)=C1O | 1993.7 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,1TMS,isomer #3 | COC1=CC(/C=C/CO)=CC(O)=C1O[Si](C)(C)C | 1940.4 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,2TMS,isomer #1 | COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O | 2078.5 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,2TMS,isomer #2 | COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C | 2046.9 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,2TMS,isomer #3 | COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 1990.1 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,3TMS,isomer #1 | COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C | 2063.8 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,1TBDMS,isomer #1 | COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O)=C1O | 2337.6 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,1TBDMS,isomer #2 | COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 2250.6 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,1TBDMS,isomer #3 | COC1=CC(/C=C/CO)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 2214.0 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,2TBDMS,isomer #1 | COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O | 2549.1 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,2TBDMS,isomer #2 | COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C | 2537.2 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,2TBDMS,isomer #3 | COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2525.6 | Semi standard non polar | 33892256 | 5-Hydroxyconiferyl alcohol,3TBDMS,isomer #1 | COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2788.6 | Semi standard non polar | 33892256 |
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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 - 5-Hydroxyconiferyl alcohol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gdj-0900000000-8b9c9f41c5137f9e4376 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxyconiferyl alcohol GC-MS (3 TMS) - 70eV, Positive | splash10-006t-3019000000-5cb81b9c4f6c4375a7eb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxyconiferyl alcohol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Hydroxyconiferyl alcohol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Positive-QTOF | splash10-004j-0900000000-37009ab07c41f3f3603f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Positive-QTOF | splash10-004j-1900000000-6f2cf7e6a3061bf614dd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Positive-QTOF | splash10-0f79-5900000000-cd7b06f8b105c86c9de2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Negative-QTOF | splash10-0002-0900000000-41c0951f716f9d0001e9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Negative-QTOF | splash10-002b-0900000000-d84afb7e3426e59adf31 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Negative-QTOF | splash10-006y-5900000000-2ba72850a3295f90a24f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Positive-QTOF | splash10-002b-0900000000-11f88a8150d41602d1ef | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Positive-QTOF | splash10-002b-0900000000-045fa8234f824965d448 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Positive-QTOF | splash10-014i-8900000000-b802a78a26c9c032ba72 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Negative-QTOF | splash10-0002-0900000000-3fa6590d885bd1307480 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Negative-QTOF | splash10-0f6t-0900000000-fc649a0f8307796c5d46 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Negative-QTOF | splash10-014i-8900000000-79394b54e11df71d8d66 | 2021-10-12 | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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