Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:04 UTC |
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Update date | 2019-11-26 03:02:36 UTC |
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Primary ID | FDB008421 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | (S,E)-Zearalenone |
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Description | (S,E)-Zearalenone belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene (S,E)-Zearalenone has been detected, but not quantified in, corns (Zea mays). This could make (S,e)-zearalenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S,E)-Zearalenone. |
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CAS Number | 17924-92-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Zearalenone | HMDB |
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Predicted Properties | |
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Chemical Formula | C18H22O5 |
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IUPAC name | 14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione |
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InChI Identifier | InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+ |
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InChI Key | MBMQEIFVQACCCH-XVNBXDOJSA-N |
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Isomeric SMILES | [H]\C1=C([H])/C2=CC(O)=CC(O)=C2C(=O)OC(C)CCCC(=O)CCC1 |
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Average Molecular Weight | 318.3643 |
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Monoisotopic Molecular Weight | 318.146723814 |
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Classification |
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Description | Belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Macrolides and analogues |
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Sub Class | Zearalenones |
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Direct Parent | Zearalenones |
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Alternative Parents | |
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Substituents | - Zearalenone-skeleton
- Dihydroxybenzoic acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Ketone
- Lactone
- Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Environmental role: Biological role: |
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Physico-Chemical Properties - Experimental |
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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 | C 67.91%; H 6.96%; O 25.13% | DFC |
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Melting Point | Mp 164-165° (157-159°) | DFC |
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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 | [a]D -190 (CHCl3) | DFC |
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Spectroscopic UV Data | 316 (e 6000) (EtOH) | DFC |
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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 | (S,E)-Zearalenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0gb9-0079000000-cf44e7bb4ee64f0d3896 | Spectrum | Predicted GC-MS | (S,E)-Zearalenone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-3309400000-ce2bcf4d245aeb4d31c6 | Spectrum | Predicted GC-MS | (S,E)-Zearalenone, 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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MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-01q0-0790000000-1fa65f0617c0400cecbd | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0159-0595000000-386809f17d0b284e91cb | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-03ds-0930000000-ef0a9994f660c09205d6 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0049000000-df1eb225ba0f54468443 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0159-0596000000-79fff53bb8f3c134d581 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0159-0960000000-954fc7b9e1e052697b57 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0119000000-48d711133498a6faf23f | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gb9-6895000000-f3d9bc525746ba2954cf | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kcs-9620000000-783b8e8c5d4ee960a711 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0019000000-03d83983a9b52c36a2a3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0249000000-ff5f3e61569739257ebd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3290000000-c2a1bce9e404b58870ea | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0009000000-d6724d5f96d12393720c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0019000000-7a1a5135e5cb69209621 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-017m-3092000000-e206b0e721ac4d51ea06 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-fe790e008da0a36805e1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0029000000-44386a824121853a7886 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-0090000000-e59ee8f254acdf25aa99 | 2021-09-22 | 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 | C09981 |
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Pubchem Compound ID | 5281576 |
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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 | DKH63-A:DKH64-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | ZEARALENONE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003025 |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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