Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:57 UTC |
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Update date | 2019-11-26 03:09:10 UTC |
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Primary ID | FDB013860 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | beta-Thujaplicin |
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Description | beta-Thujaplicin, also known as hinokitiol or β-thujaplicin, belongs to the class of organic compounds known as tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2. beta-Thujaplicin is a phenolic and woody tasting compound. beta-Thujaplicin has been detected, but not quantified in, fruits. This could make beta-thujaplicin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on beta-Thujaplicin. |
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CAS Number | 499-44-5 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hydroxy-4-isopropyl-cyclohepta2,4,6-trien-1-one | ChEBI | 4-Isopropyltropolone | ChEBI | Hinokitiol | ChEBI | b-Thujaplicin | Generator | Β-thujaplicin | Generator | 2-Hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one | MeSH | beta-Thujaplicin, sodium salt | MeSH | 2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9ci | HMDB | 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one | HMDB | 2-Hydroxy-4-isopropyl-2,4, 6-cycloheptatrien-1-one | HMDB | 2-Hydroxy-4-isopropyl-2,4,6-cyclohepta-2,4,6-trien-1-one | HMDB | 2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one | HMDB | 2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one | HMDB | 4(6)-Isopropyltropolone | HMDB | 4-Isopropyl-tropolone | HMDB | alpha-Thujaplicin | HMDB | beta -Isopropyltropolon | HMDB | beta -Thujaplicin | HMDB | beta -Thujaplicine | HMDB | beta-Isopropyltropolon | HMDB | beta-Isopropyltropolone | HMDB | beta-Thujaplicine | HMDB | Hinokitiol 4-isopropyltropolone | HMDB | Hinokitol | HMDB | Isopropyltropolone | HMDB | Thujaplicin, beta | HMDB | β-isopropyltropolon | biospider | β-thujaplicin | biospider | β-thujaplicine | biospider | 2-hydroxy-4-isopropyl- 2,4,6-cycloheptatriene-1-one | biospider | 2-Hydroxy-4(6)-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 9CI | db_source | 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- | biospider | 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl- | biospider | Alpha-thujaplicin | biospider | Beta-isopropyltropolon | biospider | Beta-isopropyltropolone | biospider | beta-Thujaplicin | biospider | Beta-thujaplicine | biospider | Hinokitiol 4-Isopropyltropolone | biospider | Thujaplicin, β | biospider | Tropolone, 4-isopropyl- | biospider | β-thujaplicin | Generator |
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Predicted Properties | |
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Chemical Formula | C10H12O2 |
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IUPAC name | 2-hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one |
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InChI Identifier | InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) |
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InChI Key | FUWUEFKEXZQKKA-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC(=O)C(O)=CC=C1 |
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Average Molecular Weight | 164.2011 |
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Monoisotopic Molecular Weight | 164.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as tropolones. Tropolones are compounds containing tropone ring with a hydroxyl group at ring position 2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbon derivatives |
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Class | Tropones |
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Sub Class | Tropolones |
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Direct Parent | Tropolones |
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Alternative Parents | |
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Substituents | - Tropolone
- Cyclic ketone
- Organic oxygen compound
- Organic oxide
- Organooxygen 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 73.15%; H 7.37%; O 19.49% | DFC |
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Melting Point | Mp 52-52.5° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 1.2 mg/mL at 25 oC | BEILSTEIN |
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Experimental logP | Not Available | |
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Experimental pKa | pKa1 6.72 (25°, I 2.0) | DFC |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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 | beta-Thujaplicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01ot-2900000000-ff7c6eb395fa0dca0b1c | Spectrum | Predicted GC-MS | beta-Thujaplicin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9660000000-e6364fbc9b1f21523494 | Spectrum | Predicted GC-MS | beta-Thujaplicin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | beta-Thujaplicin, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-03di-0900000000-0a83b777d47c5cb70fe7 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-0002-0900000000-fb7ac03eae1dde57ce15 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-0002-9600000000-60f1209a7a4a3d467962 | Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-0002-0900000000-fb7ac03eae1dde57ce15 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-2cf3a59cab7a65c95fdd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1900000000-602677c1a8ab9f590697 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l5-8900000000-a8967686dff6bf46df57 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-1825467fa9ff0e5c1aa2 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-fe86bc056d5218edfcca | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053u-5900000000-4f1700d7e2571d2c2548 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014l-2900000000-478708776defcf78466a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006t-1900000000-2060bea741e6c07954f9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9200000000-b596582d3b5b13942499 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-8db47caa9667c101bd0f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-8475534962693d08c77e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9200000000-bb82c060a8ef6dee087c | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 3485 |
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ChEMBL ID | CHEMBL48310 |
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KEGG Compound ID | C09904 |
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Pubchem Compound ID | 3611 |
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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 | HMDB35213 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJD91-U:JJD91-U |
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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 | C00003062 |
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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 | rw1044801 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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phenolic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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