Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:25 UTC |
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Update date | 2015-07-20 23:10:35 UTC |
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Primary ID | FDB014711 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 7(14)-Bisabolene-2,3,10,11-tetrol |
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Description | 7(14)-Bisabolene-2,3,10,11-tetrol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 7(14)-Bisabolene-2,3,10,11-tetrol. |
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CAS Number | 122470-42-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H28O4 |
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IUPAC name | 4-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-1-methylcyclohexane-1,2-diol |
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InChI Identifier | InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3 |
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InChI Key | DIVJRNQAZRYCIO-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)(O)C(O)CCC(=C)C1CCC(C)(O)C(O)C1 |
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Average Molecular Weight | 272.3804 |
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Monoisotopic Molecular Weight | 272.198759384 |
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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
- Cyclohexanol
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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 | |
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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(14)-Bisabolene-2,3,10,11-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-7970000000-4ab69158b7ea113d8f4e | Spectrum | Predicted GC-MS | 7(14)-Bisabolene-2,3,10,11-tetrol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002b-7433690000-64c4052775e5e4c244dc | Spectrum | Predicted GC-MS | 7(14)-Bisabolene-2,3,10,11-tetrol, 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 | splash10-05g0-0290000000-becbd2656bc431949192 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-2960000000-f54cd9e13b0ab65e6b59 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9710000000-ffca1217d257399c5edc | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-43151dd52e806bd32b10 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0h90-1290000000-9f67abae57c71d95b986 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-9330000000-7df0802bfbff2fda0742 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05g0-0390000000-edff6161b0c0e3bcfdfb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f9j-6930000000-c24c59ae7d637c234bfe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0536-9400000000-b879d3af4f954107dd80 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ec07d9350eac05c8256d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0nta-2390000000-0f10942d771959f6b65c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1690000000-1ea9b5984c6213edf1bc | 2021-09-22 | 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 | Not Available |
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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 | HMDB35918 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVF09-R:JVF09-R |
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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 | Not Available |
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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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