| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:37 UTC |
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| Update date | 2019-11-26 03:08:12 UTC |
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| Primary ID | FDB013259 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Hydroxy-1,10-bisaboladien-9-one |
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| Description | 3-Hydroxy-1,10-bisaboladien-9-one 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 3-Hydroxy-1,10-bisaboladien-9-one. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H24O2 |
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| IUPAC name | 6-(4-hydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one |
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| InChI Identifier | InChI=1S/C15H24O2/c1-11(2)9-14(16)10-12(3)13-5-7-15(4,17)8-6-13/h5,7,9,12-13,17H,6,8,10H2,1-4H3 |
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| InChI Key | OZDOAMOSJAOPRV-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CC(=O)C=C(C)C)C1CCC(C)(O)C=C1 |
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| Average Molecular Weight | 236.3499 |
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| Monoisotopic Molecular Weight | 236.177630012 |
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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
- Tertiary alcohol
- Enone
- Acryloyl-group
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 3-Hydroxy-1,10-bisaboladien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05uu-9520000000-33d5e5207835bf27acb6 | Spectrum | | Predicted GC-MS | 3-Hydroxy-1,10-bisaboladien-9-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00nf-9450000000-ca22aee8ef3ee38d6f42 | Spectrum | | Predicted GC-MS | 3-Hydroxy-1,10-bisaboladien-9-one, 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-0290000000-24c5c92df3badceaf21e | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fs9-6940000000-e8235f3c4eec5a808dae | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lr-9400000000-e634fb42738307c968fe | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1090000000-d77c3af04b464eec8c19 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-8490000000-0fff8a778d456492155b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9310000000-a96727f304d254192f12 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0090000000-c0031dc201eac6b6350a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-3970000000-a446ac1a6f967b0ccd99 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-8910000000-a4f02dbc0a51f86d1baa | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0079-2910000000-461d2520a25d6745800e | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9600000000-0e4bf57142837a5e3f1b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-3c30161d249fe52f8d7e | 2021-09-23 | 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 | HMDB34722 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HQJ10-A:HQJ10-A |
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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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