Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 21:33:26 UTC |
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Update Date | 2022-03-07 02:54:55 UTC |
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HMDB ID | HMDB0036419 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene |
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Description | (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene, also known as (1β,4α,5β,6α,7α)-9-aromadendrene, belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a small amount of articles have been published on (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene. |
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Structure | CC1CCC2C1C1C(CC=C2C)C1(C)C InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3 |
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Synonyms | Value | Source |
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(1b,4a,5b,6a,7a)-9-Aromadendrene | Generator | (1Β,4α,5β,6α,7α)-9-aromadendrene | Generator |
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Chemical Formula | C15H24 |
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Average Molecular Weight | 204.3511 |
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Monoisotopic Molecular Weight | 204.187800768 |
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IUPAC Name | 1,1,2,5-tetramethyl-1H,1aH,1bH,2H,3H,4H,4aH,7H,7aH-cyclopropa[e]azulene |
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Traditional Name | 1,1,2,5-tetramethyl-1aH,1bH,2H,3H,4H,4aH,7H,7aH-cyclopropa[e]azulene |
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CAS Registry Number | 112421-20-2 |
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SMILES | CC1CCC2C1C1C(CC=C2C)C1(C)C |
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InChI Identifier | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h6,10-14H,5,7-8H2,1-4H3 |
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InChI Key | DJAYTQZJAJXFDU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. |
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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 | Guaianes |
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Alternative Parents | |
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Substituents | - Guaiane 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 | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene | CC1CCC2C1C1C(CC=C2C)C1(C)C | 1735.7 | Standard polar | 33892256 | (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene | CC1CCC2C1C1C(CC=C2C)C1(C)C | 1469.9 | Standard non polar | 33892256 | (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene | CC1CCC2C1C1C(CC=C2C)C1(C)C | 1428.0 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene GC-MS (Non-derivatized) - 70eV, Positive | splash10-02dr-2900000000-7498f6d725dee9c2b8fb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 10V, Positive-QTOF | splash10-0a4i-0190000000-c9c9ac3bb5081834ad7f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 20V, Positive-QTOF | splash10-0a4i-2790000000-fdc2871fda55059926b3 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 40V, Positive-QTOF | splash10-0h09-7900000000-31b469cebf89853d809d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 10V, Negative-QTOF | splash10-0udi-0090000000-7e06110d7e28fc9d0596 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 20V, Negative-QTOF | splash10-0udi-0190000000-081f0095392572425305 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 40V, Negative-QTOF | splash10-009i-3900000000-7a5193b31fa7262ada5a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 10V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 20V, Negative-QTOF | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 40V, Negative-QTOF | splash10-0udi-0190000000-a73724ed47742b3f55df | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 10V, Positive-QTOF | splash10-0ac0-6790000000-0090847ed555a772de97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 20V, Positive-QTOF | splash10-00di-6900000000-fc7e7c88c89e99967dcd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (1beta,4alpha,5beta,6alpha,7alpha)-9-Aromadendrene 40V, Positive-QTOF | splash10-0690-9300000000-85e37a8fd535b897b89a | 2021-09-24 | Wishart Lab | View Spectrum |
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