| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:47 UTC |
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| Update date | 2019-11-26 03:11:27 UTC |
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| Primary ID | FDB015331 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | alpha-Bulnesene |
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| Description | alpha-Bulnesene, also known as α-bulnesene, 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 alpha-Bulnesene. |
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| CAS Number | 3691-11-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| a-Bulnesene | Generator | | Α-bulnesene | Generator | | D-Guaiene | HMDB | | delta-Guaiene | HMDB | | Guaia-1(10),11-diene | HMDB | | laquo deltaraquo -Guaiene | HMDB | | laquo deltaraquo -Guaiene (= alpha-bulnesene) | HMDB | | laquo deltaraquo -Guaiene (alpha-bulnesene) | HMDB | | laquo deltaraquo -Guaijene | HMDB | | Guaia-9,11-diene | MeSH | | α-bulnesene | biospider | | «delta»-guaiene | biospider | | «delta»-guaiene (α-bulnesene) | biospider | | «delta»-guaiene (= α-bulnesene) | biospider | | «delta»-guaijene | biospider | | d-Guaiene | db_source | | Delta-guaiene | biospider | | Laquo deltaraquo -guaiene | HMDB | | Laquo deltaraquo -guaiene (= alpha-bulnesene) | HMDB | | Laquo deltaraquo -guaiene (alpha-bulnesene) | HMDB | | Laquo deltaraquo -guaijene | HMDB |
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| Predicted Properties | |
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| Chemical Formula | C15H24 |
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| IUPAC name | 3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene |
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| InChI Identifier | InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3 |
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| InChI Key | YHAJBLWYOIUHHM-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC2=C(C)CCC(CC12)C(C)=C |
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| Average Molecular Weight | 204.3511 |
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| Monoisotopic Molecular Weight | 204.187800768 |
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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 | - Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | |
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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 - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 88.16%; H 11.84% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp8 118° | DFC |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | [a]D +8.28 | DFC |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | n20D 1.5046 | DFC |
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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 | alpha-Bulnesene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01p9-2900000000-d2182918955206eed4fd | Spectrum | | Predicted GC-MS | alpha-Bulnesene, 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 | splash10-0a4i-0390000000-e6dbe7288e6337f129ed | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-3960000000-eabb188ee2a2084a0dcb | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f7a-6900000000-3662a542c4b4f24d1556 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-2ae13e90f2534105ae4b | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-5e0dce6bba1bc03af849 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0079-2900000000-8f1d37a0f1efc362abd1 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0390000000-fa796bcb7996f7793a6f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0290000000-06aacd79ae6b39209b53 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0592-7930000000-9a3587c868e5f2bb5d74 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9200000000-3a135017e341fe806e85 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 454293 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 520826 |
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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 | HMDB36444 |
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| CRC / DFC (Dictionary of Food Compounds) ID | JVC02-V:JZP28-W |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | DELTA-GUAIENE|ALPHA-BULNESENE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00020379 |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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