Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:34 UTC |
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Update date | 2019-11-26 03:04:47 UTC |
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Primary ID | FDB011303 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 8-Acetoxypinoresinol |
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Description | 8-Acetoxypinoresinol 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-Acetoxypinoresinol is found, on average, in the highest concentration within olives (Olea europaea). 8-Acetoxypinoresinol has also been detected, but not quantified in, a few different foods, such as fats and oils, herbs and spices, and pomes. This could make 8-acetoxypinoresinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 8-Acetoxypinoresinol. |
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CAS Number | 81426-14-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C22H24O8 |
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IUPAC name | 1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate |
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InChI Identifier | InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9,15,20-21,24-25H,10-11H2,1-3H3 |
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InChI Key | NATDFORNCKZPCI-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=CC(=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(O)C=C1 |
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Average Molecular Weight | 416.4212 |
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Monoisotopic Molecular Weight | 416.147117744 |
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Classification |
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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
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Furofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Tetrahydrofuran
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen 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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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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 | 8-Acetoxypinoresinol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01p9-2794000000-0f8c64f69b2898c77b5a | Spectrum | Predicted GC-MS | 8-Acetoxypinoresinol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ds-2059050000-56192a8217cf11f20982 | Spectrum | Predicted GC-MS | 8-Acetoxypinoresinol, 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 | splash10-014i-1009800000-96035af2d5639a162270 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00p3-0049200000-a36f0bb00dc7dabf5b99 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-1922000000-9cdc8991b4261f88cc2c | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2016900000-bfc622bcc0e7b2ad1858 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-5029100000-bab16be15bc6bb4c76f6 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9113000000-d3202ea73b8d134d3014 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0001900000-7dbb84878068998b9473 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-0219700000-92642f49eac57d9252a3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002r-0879000000-bb07bd7c0b3e7af71d73 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0001900000-c687546442959da0befb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1019000000-2e427bbd2ca4a7c364d9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9437100000-b1d20d0cb1e0ebe9d6a7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 3682955 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C10544 |
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Pubchem Compound ID | 4485133 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 603 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33280 |
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CRC / DFC (Dictionary of Food Compounds) ID | GMT88-O:GMT89-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | 1-ACETOXYPINORESINOL|D-ACETOXPINORESINOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002588 |
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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 | |
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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 | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070. — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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