Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:13 UTC |
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Update date | 2019-11-26 03:17:17 UTC |
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Primary ID | FDB019241 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl |
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Description | 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl has been detected, but not quantified in, herbs and spices. This could make 3,3',4,4'-tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl. |
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CAS Number | 120901-51-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H26O4 |
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IUPAC name | 4-[3,4-dihydroxy-2-methyl-5-(propan-2-yl)phenyl]-3-methyl-6-(propan-2-yl)benzene-1,2-diol |
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InChI Identifier | InChI=1S/C20H26O4/c1-9(2)13-7-15(11(5)17(21)19(13)23)16-8-14(10(3)4)20(24)18(22)12(16)6/h7-10,21-24H,1-6H3 |
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InChI Key | BUKCOURGDZTOBF-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC(=C(C)C(O)=C1O)C1=C(C)C(O)=C(O)C(=C1)C(C)C |
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Average Molecular Weight | 330.418 |
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Monoisotopic Molecular Weight | 330.18310932 |
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Classification |
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Description | Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Biphenols |
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Direct Parent | Biphenols |
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Alternative Parents | |
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Substituents | - Biphenol
- Biphenyl
- P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Cumene
- Phenylpropane
- O-cresol
- M-cresol
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Toluene
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-0019000000-30e43191519527457eb1 | Spectrum | Predicted GC-MS | 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-1000029000-c045d396bb4f27728e97 | Spectrum | Predicted GC-MS | 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3,3',4,4'-Tetrahydroxy-5,5'-diisopropyl-2,2'-dimethylbiphenyl, 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 | splash10-001i-0019000000-77862d5f4c2a34ab80d0 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001r-2289000000-512b334c0475509ed549 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0o6r-3293000000-d7b3c0de6544d9791b73 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-0ef1d7ac2ac7db72eb38 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0029000000-cbd465b71dcc0272c7a1 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03ki-2193000000-ba5e648cf8b79674c05f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-f547833d1942b8c5fe90 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0039000000-d70a340110464a575f55 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02mj-0192000000-a400c316d82ddf223905 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0019000000-76b183dc8db47e72bc7c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ai-0059000000-f62a52d2585b33b3266a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0173-1691000000-a8b55376ea2dcf3c7b31 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 557729 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 642531 |
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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 | HMDB39613 |
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CRC / DFC (Dictionary of Food Compounds) ID | LVT18-H:LVT18-H |
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EAFUS ID | Not Available |
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Dr. Duke ID | 3,3',4,4'-TETRAHYDROXY-5,5'-DI-ISO-PROPYL-2,2'-DIMETHYL-BIPHENYL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029475 |
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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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