| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:29 UTC |
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| Update date | 2019-11-26 03:19:55 UTC |
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| Primary ID | FDB021131 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate |
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| Description | Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. Based on a literature review a small amount of articles have been published on Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate. |
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| CAS Number | 64964-00-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C16H24O4 |
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| IUPAC name | methyl 2-(7-hydroxy-8,8a-dimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)propanoate |
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| InChI Identifier | InChI=1S/C16H24O4/c1-9(15(19)20-4)12-8-16(3)10(2)13(17)6-5-11(16)7-14(12)18/h8-11,13,17H,5-7H2,1-4H3 |
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| InChI Key | IVWXOXMSDQFMDV-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)C(C)C1=CC2(C)C(C)C(O)CCC2CC1=O |
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| Average Molecular Weight | 280.3594 |
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| Monoisotopic Molecular Weight | 280.167459256 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
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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 | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
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| Alternative Parents | |
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| Substituents | - Eremophilane sesquiterpenoid
- Cyclohexenone
- Cyclic alcohol
- Methyl ester
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 | Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0htj-0590000000-f6b390a0803bc0f932e4 | Spectrum | | Predicted GC-MS | Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3195000000-92d8c7388dfcbac17482 | Spectrum | | Predicted GC-MS | Methyl (3b,11x)-3-Hydroxy-8-oxo-6-eremophilen-12-oate, 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 | splash10-03e9-0090000000-cdb98d94ccb7d87a9ae9 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gza-2690000000-04800d5cd927b5a84a62 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f81-9560000000-7c6f32f78ce27f23cc13 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-96499ad6f084a9aaf9ce | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2190000000-7ffac8b75ebdc5bb49f8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-054o-3930000000-f46698f4a56071759de1 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06si-0190000000-9a34b4a9f22ee4a09d64 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1490000000-3c71ecf958038c147002 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ap0-2910000000-29754c1756d5342f6bb3 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-d01ea360d9802dde35dc | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-0090000000-68813f6e25f58d5817d6 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-1950000000-65864418713ee9963fe5 | 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 | HMDB41229 |
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| CRC / DFC (Dictionary of Food Compounds) ID | NMH16-I:NMH18-K |
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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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