Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:59:51 UTC |
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Update Date | 2022-03-07 02:53:39 UTC |
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HMDB ID | HMDB0033284 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-Hydroxy-4'-methoxypinoresinol |
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Description | 8-Hydroxy-4'-methoxypinoresinol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. 8-Hydroxy-4'-methoxypinoresinol has been detected, but not quantified in, several different foods, such as fats and oils, herbs and spices, olives (Olea europaea), and pomes. This could make 8-hydroxy-4'-methoxypinoresinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Hydroxy-4'-methoxypinoresinol. |
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Structure | COC1=C(OC)C=C(C=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(O)C=C1 InChI=1S/C21H24O7/c1-24-16-7-5-12(8-18(16)26-3)19-14-10-27-20(21(14,23)11-28-19)13-4-6-15(22)17(9-13)25-2/h4-9,14,19-20,22-23H,10-11H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H24O7 |
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Average Molecular Weight | 388.4111 |
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Monoisotopic Molecular Weight | 388.152203122 |
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IUPAC Name | 1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol |
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Traditional Name | 1-(3,4-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
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CAS Registry Number | 81426-18-8 |
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SMILES | COC1=C(OC)C=C(C=C1)C1OCC2(O)C1COC2C1=CC(OC)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C21H24O7/c1-24-16-7-5-12(8-18(16)26-3)19-14-10-27-20(21(14,23)11-28-19)13-4-6-15(22)17(9-13)25-2/h4-9,14,19-20,22-23H,10-11H2,1-3H3 |
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InChI Key | JDOYVXXEQQTICM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Furanoid lignans |
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Sub Class | Not Available |
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Direct Parent | Furanoid lignans |
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Alternative Parents | |
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Substituents | - Furanoid lignan
- Furofuran lignan skeleton
- O-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Furofuran
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Tertiary alcohol
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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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 | 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 | | Show more...
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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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8-Hydroxy-4'-methoxypinoresinol,1TMS,isomer #1 | COC1=CC(C2OCC3C(C4=CC=C(OC)C(OC)=C4)OCC23O[Si](C)(C)C)=CC=C1O | 3216.2 | Semi standard non polar | 33892256 | 8-Hydroxy-4'-methoxypinoresinol,1TMS,isomer #2 | COC1=CC=C(C2OCC3(O)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC | 3255.2 | Semi standard non polar | 33892256 | 8-Hydroxy-4'-methoxypinoresinol,2TMS,isomer #1 | COC1=CC=C(C2OCC3(O[Si](C)(C)C)C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)C=C1OC | 3182.4 | Semi standard non polar | 33892256 | 8-Hydroxy-4'-methoxypinoresinol,1TBDMS,isomer #1 | COC1=CC(C2OCC3C(C4=CC=C(OC)C(OC)=C4)OCC23O[Si](C)(C)C(C)(C)C)=CC=C1O | 3509.7 | Semi standard non polar | 33892256 | 8-Hydroxy-4'-methoxypinoresinol,1TBDMS,isomer #2 | COC1=CC=C(C2OCC3(O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)C=C1OC | 3519.7 | Semi standard non polar | 33892256 | 8-Hydroxy-4'-methoxypinoresinol,2TBDMS,isomer #1 | COC1=CC=C(C2OCC3(O[Si](C)(C)C(C)(C)C)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)C=C1OC | 3675.6 | Semi standard non polar | 33892256 |
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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 - 8-Hydroxy-4'-methoxypinoresinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kr-2943000000-8daf3e5e579c4bcbcf6c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol GC-MS (2 TMS) - 70eV, Positive | splash10-0zmr-5879070000-dd40eab8c0fc528a1bb9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 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 - 8-Hydroxy-4'-methoxypinoresinol 10V, Positive-QTOF | splash10-000i-0109000000-ce52b2a40ee5b2887668 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 20V, Positive-QTOF | splash10-000i-0149000000-5496b6ccac33114c13a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 40V, Positive-QTOF | splash10-000i-1900000000-10eb96342ffff0424c90 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 10V, Negative-QTOF | splash10-000i-0109000000-246467d46248df677111 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 20V, Negative-QTOF | splash10-00dr-0039000000-60311cbfddc92d073153 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 40V, Negative-QTOF | splash10-0f96-0659000000-2512f2b35fe077f6eb7d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 10V, Positive-QTOF | splash10-000i-0009000000-aa2ba4f595c0287694be | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 20V, Positive-QTOF | splash10-0079-0129000000-c677251436abc52c16f7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 40V, Positive-QTOF | splash10-000i-0925000000-e761160d54044380e003 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 10V, Negative-QTOF | splash10-000i-0009000000-22bc3a77ba7f96487cd1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 20V, Negative-QTOF | splash10-000i-0369000000-25e9a3c6c466c558b12f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-4'-methoxypinoresinol 40V, Negative-QTOF | splash10-0fka-7569000000-09b3303de451f63330a5 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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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 | FDB011307 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013577 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 131751406 |
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PDB ID | Not Available |
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ChEBI ID | 175935 |
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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 | Not Available |
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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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