| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:00 UTC |
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| Update date | 2019-11-26 03:06:13 UTC |
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| Primary ID | FDB012115 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Hydroxy-3-methoxy-2,10-bisaboladien-9-one |
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| Description | 4-Hydroxy-3-methoxy-2,10-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 significant number of articles have been published on 4-Hydroxy-3-methoxy-2,10-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 | C16H26O3 |
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| IUPAC name | 6-(4-hydroxy-5-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one |
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| InChI Identifier | InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,18)15(10-13)19-5/h6-8,12-13,15,18H,9-10H2,1-5H3 |
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| InChI Key | OJBJKMUUDWTVQL-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1CC(C=CC1(C)O)C(C)CC(=O)C=C(C)C |
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| Average Molecular Weight | 266.3758 |
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| Monoisotopic Molecular Weight | 266.188194698 |
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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
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Tertiary alcohol
- Ketone
- Dialkyl ether
- Ether
- Alcohol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 4-Hydroxy-3-methoxy-2,10-bisaboladien-9-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053r-9350000000-e52d526f873269de038b | Spectrum | | Predicted GC-MS | 4-Hydroxy-3-methoxy-2,10-bisaboladien-9-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05ai-9142000000-7f9fd9556555a0aef374 | Spectrum | | Predicted GC-MS | 4-Hydroxy-3-methoxy-2,10-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 | splash10-014i-0290000000-609717258f1d2757fb26 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00lr-5970000000-51ac4523187d72ee09f1 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0le9-9300000000-86e9c0a58cd2b2f75a81 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1090000000-d9894bd097c022cf205e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-066s-6190000000-faa4c7955753dfa76602 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-9230000000-394afbbdd45b85012ad2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0930000000-86776c2a2455e056a340 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udj-3920000000-b81bc03f79476e7a3fbb | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kal-9800000000-26f4726c0758bd0da872 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0159-0090000000-832f399352a880473838 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gc1-3590000000-1de9d50d4968b68d0c69 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03xs-2690000000-6ec6eb4ca87cfa16aba3 | 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 | 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 | HMDB33917 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LBN43-X:HDJ30-T |
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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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