Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:58 UTC |
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Update date | 2019-11-26 03:11:58 UTC |
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Primary ID | FDB015632 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ineketone |
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Description | Ineketone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Ineketone. |
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CAS Number | 62574-18-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H30O3 |
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IUPAC name | (4aS,4bS,7S,10aR)-7-ethenyl-5,10a-dihydroxy-1,1,4b,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-9-one |
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InChI Identifier | InChI=1S/C20H30O3/c1-6-18(4)10-13-14(21)11-20(23)15(8-7-9-17(20,2)3)19(13,5)16(22)12-18/h6,10,15-16,22-23H,1,7-9,11-12H2,2-5H3/t15-,16-,18-,19+,20+/m0/s1 |
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InChI Key | BWRPYSJNBVBIRP-FLFBIERCSA-N |
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Isomeric SMILES | CC1(C)CCC[C@H]2[C@]3(C)[C@@H](O)C[C@@](C)(C=C)C=C3C(=O)C[C@]12O |
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Average Molecular Weight | 318.457 |
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Monoisotopic Molecular Weight | 318.219494826 |
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Classification |
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Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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Direct Parent | Diterpenoids |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Phenanthrene
- Hydrophenanthrene
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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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 | |
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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 | Ineketone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-3952000000-1006c8160c7d1d88e8e1 | Spectrum | Predicted GC-MS | Ineketone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9364800000-95c86c4d4dc84d5e8124 | Spectrum | Predicted GC-MS | Ineketone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Ineketone, 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 | splash10-0udi-1049000000-1f3dd474df9e00d86e53 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0zgi-5294000000-d77017f76bd283feb5c0 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9110000000-777b777361fed534588c | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0049000000-7ee7ff27af6e97ee7acd | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-0198000000-1d69c16723e9f4f5293d | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udu-3961000000-828538c54fd4777d3046 | 2017-06-28 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gdi-0098000000-c9534cd07c869ed5551f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g29-1092000000-df93db4c89f65ae3b96b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-4910000000-b8bd41cc1f5460a4005f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-062ad2a35e11d303cf23 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0029000000-1e6be1d5d3a924f57563 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0119000000-33ef195e0209bc1289ba | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4264518 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09110 |
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Pubchem Compound ID | 5088400 |
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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 | HMDB36698 |
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CRC / DFC (Dictionary of Food Compounds) ID | KFH41-I:KFH42-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | INEKETONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003437 |
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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 | — 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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