Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:58 UTC |
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Update date | 2019-11-26 03:06:06 UTC |
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Primary ID | FDB012069 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dehydrodiferulic dilactone |
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Description | Dehydrodiferulic dilactone belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Dehydrodiferulic dilactone has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make dehydrodiferulic dilactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydrodiferulic dilactone. |
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CAS Number | 13962-76-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H18O8 |
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IUPAC name | 3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1,4-dione |
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InChI Identifier | InChI=1S/C20H18O8/c1-25-13-7-9(3-5-11(13)21)17-15-16(20(24)27-17)18(28-19(15)23)10-4-6-12(22)14(8-10)26-2/h3-8,15-18,21-22H,1-2H3 |
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InChI Key | DNJFYRXUTBVKIJ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1 |
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Average Molecular Weight | 386.3521 |
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Monoisotopic Molecular Weight | 386.100167552 |
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Classification |
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Description | Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan lactones |
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Sub Class | Not Available |
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Direct Parent | Lignan lactones |
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Alternative Parents | |
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Substituents | - Lignan lactone
- Furanoid lignan
- Furofuran lignan skeleton
- Methoxyphenol
- Phenoxy compound
- Anisole
- Furofuran
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Benzenoid
- Tetrahydrofuran
- Lactone
- Carboxylic acid ester
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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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 | Dehydrodiferulic dilactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udr-0923000000-656ab2b02a0a0651c23f | Spectrum | Predicted GC-MS | Dehydrodiferulic dilactone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fr-1191320000-4d4aed020a332249d468 | Spectrum | Predicted GC-MS | Dehydrodiferulic dilactone, 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 | splash10-000i-0109000000-3b2d174ec2d5f39a445a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0119000000-8ae00deab42d273cd70b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-0900000000-7929ecee5842f77703df | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-62c361ca3913caf56168 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-3ce4a2d99d5857114b67 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0abj-0936000000-0f3921768ad8368ee1e4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-aa7b6e6005c5fbeadf5d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052s-0296000000-19eee765805c64019d67 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0541-1395000000-68a2f47a2682f7c9469e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-67d41a0aa2404c067a57 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0239000000-40c98b585920d6a6aefb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0079-1839000000-a976508541a3e0641734 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 2935494 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 3703882 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33876 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBF48-W:HCY49-V |
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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 | Not Available |
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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 | Not Available |
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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 | |
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