Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:12 UTC |
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Update date | 2019-11-26 03:12:41 UTC |
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Primary ID | FDB016052 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Curlone |
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Description | Curlone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Curlone. |
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CAS Number | 87440-60-6 |
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Structure | |
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Synonyms | Synonym | Source |
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1,3(15),10-Bisabolatrien-9-one | HMDB | b-Turmerone | HMDB | beta-Turmerone | HMDB, MeSH | [S-(R*,r*)]-2-methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one | HMDB | [S-(R*,R*)]-2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one | biospider | β-turmerone | biospider | Curlone | db_source |
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Predicted Properties | |
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Chemical Formula | C15H22O |
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IUPAC name | 2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one |
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InChI Identifier | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3 |
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InChI Key | JIJQKFPGBBEJNF-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1 |
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Average Molecular Weight | 218.3346 |
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Monoisotopic Molecular Weight | 218.167065326 |
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Classification |
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Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 82.52%; H 10.16%; O 7.33% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D -0.03 (c, 2.16 in CHCl3) | DFC |
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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 | Curlone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9210000000-b2197b6f1a746a9e50a7 | Spectrum | Predicted GC-MS | Curlone, 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-1390000000-06976808be91360fa26f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00m3-8930000000-b3cbb70705fc5b1e4b98 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zir-9200000000-c69249db7bf30f834362 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1190000000-ddce2d4b78c32fc7888c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066r-9570000000-383af50a796757dd53e6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9400000000-b9f98bb7b7a39369de54 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-6900000000-91e5d5362ffdcc195202 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-9500000000-0f2d03fed0080994ed56 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-771c6ffd66f137da4ef8 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-4940000000-a8b06f9c9198eae9dcaf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9730000000-6fdc3a3050cbcf0e5b2f | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 170035 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 196216 |
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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 | HMDB37068 |
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CRC / DFC (Dictionary of Food Compounds) ID | LBP73-Q:KMH93-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | CURLONE|BETA-TURMERONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00011640 |
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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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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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