| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:11:47 UTC |
|---|
| Update date | 2019-11-26 03:11:27 UTC |
|---|
| Primary ID | FDB015330 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Rotundone |
|---|
| Description | Rotundone 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 Rotundone. |
|---|
| CAS Number | 18374-76-0 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Rotundone | db_source |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C15H22O |
|---|
| IUPAC name | 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulen-1-one |
|---|
| InChI Identifier | InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3 |
|---|
| InChI Key | NUWMTBMCSQWPDG-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | CC1CC(=O)C2=C1CC(CCC2C)C(C)=C |
|---|
| Average Molecular Weight | 218.34 |
|---|
| Monoisotopic Molecular Weight | 218.167065328 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Prenol lipids |
|---|
| Sub Class | Sesquiterpenoids |
|---|
| Direct Parent | Sesquiterpenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Sesquiterpenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Route of exposure: Biological location: Source: |
|---|
| Process | Naturally occurring process: |
|---|
| Role | Industrial application: Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | C 82.52%; H 10.16%; O 7.33% | DFC |
|---|
| Melting Point | Not Available | |
|---|
| Boiling Point | Bp1 128-129° | DFC |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | [a]D -92.7 | DFC |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Rotundone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fb9-7930000000-f41b58dbffe47cd961d3 | Spectrum | | Predicted GC-MS | Rotundone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Rotundone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0290000000-b4f3ffccd9908e72609d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-1950000000-102fce150de6a306ef49 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1001-9610000000-ec36640abe14173fc7be | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-6271c68eed652c012a8f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-b9a0009456e23bcff096 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f76-6920000000-fb0971a924abbb7db989 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0390000000-626b704bc7a58edaf5d3 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05rs-2910000000-c915a64affda84373690 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-5900000000-591237cb80f0c863d5b9 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0190000000-ab85dae8587f91154ad4 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-0910000000-89931e0a94b89a4b87a0 | 2021-09-25 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| ChEMBL ID | Not Available |
|---|
| KEGG Compound ID | C17501 |
|---|
| Pubchem Compound ID | 5320424 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB36443 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | JZP26-U:JZP27-V |
|---|
| EAFUS ID | Not Available |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | C00020397 |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | Not Available |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Not Available |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | Not Available |
|---|
| Files |
|---|
| MSDS | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
