| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:15:45 UTC |
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| Update date | 2019-11-26 03:20:29 UTC |
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| Primary ID | FDB021512 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | xi-11,12,13-Trinor-7-calamenone |
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| Description | (S)-11,12,13-Trinor-7-calamenone belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane (S)-11,12,13-Trinor-7-calamenone has been detected, but not quantified in, root vegetables. This could make (S)-11,12,13-trinor-7-calamenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-11,12,13-Trinor-7-calamenone. |
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| CAS Number | 155748-76-8 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C12H14O |
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| IUPAC name | 4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one |
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| InChI Identifier | InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3 |
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| InChI Key | SQESYXTWWGWCFK-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCC(=O)C2=CC(C)=CC=C12 |
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| Average Molecular Weight | 174.239 |
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| Monoisotopic Molecular Weight | 174.10446507 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Tetralins |
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| Sub Class | Not Available |
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| Direct Parent | Tetralins |
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| Alternative Parents | |
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| Substituents | - Tetralin
- Aryl alkyl ketone
- Aryl ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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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| Role | 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 | (S)-11,12,13-Trinor-7-calamenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052b-1900000000-068ed35355ad6f8eb8b7 | Spectrum | | Predicted GC-MS | (S)-11,12,13-Trinor-7-calamenone, 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 | splash10-004i-0900000000-845b3d511a88cd25bd00 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05r0-2900000000-3f5c5c8954fee3dbf592 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9800000000-37ec55543652ccb52b6e | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-76a1ae831f45f91da470 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-c41e69258aab2f209d65 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-3900000000-bd2dfebcbc04d686f5b7 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-7e348a3518409b2410fd | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-a2818572ee4035836604 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5900000000-a7d96684e696bb08a32c | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-92c23d6919131ddb4b3e | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1900000000-09aca0af15a5f4c94445 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9800000000-799b63887f186c12fc55 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4475869 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 5316902 |
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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 | HMDB40823 |
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| CRC / DFC (Dictionary of Food Compounds) ID | MTG39-Y:NZK80-Z |
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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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