| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:11:37 UTC |
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| Update date | 2019-11-26 03:11:09 UTC |
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| Primary ID | FDB015058 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | (Z)-10,11-Dihydro-alpha-atlantone |
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| Description | (E)-10,11-Dihydro-alpha-atlantone 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 (E)-10,11-Dihydro-alpha-atlantone. |
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| CAS Number | 57130-00-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (e)-10,11-Dihydro-a-atlantone | Generator | | (e)-10,11-Dihydro-α-atlantone | Generator | | (Z)-6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-2-hepten-4-one | HMDB | | 10,11-Dihydroatlantone | HMDB | | (Z)-10,11-Dihydro-a-atlantone | Generator | | (Z)-10,11-Dihydro-α-atlantone | Generator | | (Z)-10,11-Dihydro-alpha-atlantone | manual |
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| Predicted Properties | |
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| Chemical Formula | C15H22O |
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| IUPAC name | (5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one |
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| InChI Identifier | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10- |
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| InChI Key | OJEFBZMKKJTKKK-RAXLEYEMSA-N |
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| Isomeric SMILES | CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1 |
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| Average Molecular Weight | 218.3346 |
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| Monoisotopic Molecular Weight | 218.167065326 |
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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 | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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 | | 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 | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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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 | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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 | (Z)-10,11-Dihydro-alpha-atlantone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0w9r-9830000000-fe6414525ee93b163adb | Spectrum | | Predicted GC-MS | (Z)-10,11-Dihydro-alpha-atlantone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | (Z)-10,11-Dihydro-alpha-atlantone, 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 | splash10-014i-1590000000-a6cc71fc7d225c4da70e | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-7930000000-54d732593eb5e6e31b0f | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1003-9300000000-d8cd61fa0c16089a1f2f | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1190000000-41657bae0ecb900f4525 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0670-8970000000-5bed64d696b9489b5fb7 | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9800000000-041e4c289f47823b31dc | 2016-08-04 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-868e2fb00a2cfbf6c529 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-3940000000-efdac133ce933262b98f | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-8900000000-21d8989a2b339046e088 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00n0-6920000000-3fe8c1e5f533cf1dec66 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00o4-9500000000-4591d2461ae5d5b57d12 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-a3dd2fe41846e1c0b60d | 2021-09-23 | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | JXZ39-K:JXZ38-J |
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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 | C00011645 |
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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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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