| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:13:45 UTC |
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| Update date | 2019-11-26 03:16:14 UTC |
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| Primary ID | FDB018505 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,3,11(13)-Eudesmatrien-12-oic acid |
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| Description | 1,3,11(13)-Eudesmatrien-12-oic acid belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on 1,3,11(13)-Eudesmatrien-12-oic acid. |
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| CAS Number | 96383-98-1 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C15H20O2 |
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| IUPAC name | 2-(4a,8-dimethyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)prop-2-enoic acid |
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| InChI Identifier | InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h4-5,7,12-13H,2,6,8-9H2,1,3H3,(H,16,17) |
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| InChI Key | WUAXEEZNSBQKSA-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=CC2(C)CCC(CC12)C(=C)C(O)=O |
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| Average Molecular Weight | 232.3181 |
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| Monoisotopic Molecular Weight | 232.146329884 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. |
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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 | Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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| 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 | 1,3,11(13)-Eudesmatrien-12-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0159-0920000000-379bda7fd9757e940372 | Spectrum | | Predicted GC-MS | 1,3,11(13)-Eudesmatrien-12-oic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ri-2950000000-743b731627a8b002d52d | Spectrum | | Predicted GC-MS | 1,3,11(13)-Eudesmatrien-12-oic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 1,3,11(13)-Eudesmatrien-12-oic acid, 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 | splash10-001i-0590000000-25a39c8283b9bc7225b4 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2930000000-cfb84ee78ff099a9a792 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-5900000000-ca40b4aa1826146074cf | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0390000000-8f35ed2225d2ee971816 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-1950000000-732a82b82ab23953e5d5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02mj-4910000000-87d66c66735bd9cf94ac | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0159-0390000000-0c29422b2d1d4627d697 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0910000000-a5f9f35e43372a2d63f7 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-4900000000-29f33d2732269e4cc4ef | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-0960000000-b1d48072293b8e616c20 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-4a37779d0c62734995dc | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-003r-1920000000-0011bd5369e019f0c16d | 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 | HMDB39011 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LLG32-C:LLG32-C |
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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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