Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:56 UTC |
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Update date | 2019-11-26 03:09:10 UTC |
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Primary ID | FDB013848 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7-Hydroxycostal |
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Description | 7-Hydroxycostal belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on 7-Hydroxycostal. |
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CAS Number | 86703-04-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H22O2 |
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IUPAC name | 2-(2-hydroxy-4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-enal |
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InChI Identifier | InChI=1S/C15H22O2/c1-11-5-4-6-14(3)7-8-15(17,9-13(11)14)12(2)10-16/h10,13,17H,1-2,4-9H2,3H3 |
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InChI Key | VRDBEJGMTYROKE-UHFFFAOYSA-N |
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Isomeric SMILES | CC12CCCC(=C)C1CC(O)(CC2)C(=C)C=O |
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Average Molecular Weight | 234.334 |
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Monoisotopic Molecular Weight | 234.161979948 |
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Classification |
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Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Tertiary alcohol
- Enal
- Cyclic alcohol
- Alpha,beta-unsaturated aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | |
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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 | 7-Hydroxycostal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-0930000000-7a204556ca8e4079e50d | Spectrum | Predicted GC-MS | 7-Hydroxycostal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00g3-4980000000-387d2b74f08d82ca2184 | Spectrum | Predicted GC-MS | 7-Hydroxycostal, 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 | splash10-014r-0190000000-07c7901055742403c029 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05n0-4950000000-91ac8c9832e137958f04 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbl-7910000000-77bc0f72ae263881757f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-780354c6d504f0f48b28 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-2590000000-0339f732f8fad85ec8b3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-8920000000-79567416fc2e35aecc8e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0390000000-48149cb3ead62dcd570b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-097i-2910000000-027abc4eb01088df42e9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-4910000000-8f7f7c8e74938fc587d9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-ba37622930dd78a9783a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0190000000-3c638537c259aa04ae6c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6r-2900000000-2f334e81820d577c8e10 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 96039 |
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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 | HMDB35202 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXS29-Y:JHX04-E |
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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 | C00012723 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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