| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:24 UTC |
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| Update date | 2019-11-26 03:07:45 UTC |
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| Primary ID | FDB012857 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Neocnidilide |
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| Description | Neocnidilide belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Neocnidilide is a herbal tasting compound. Neocnidilide is found, on average, in the highest concentration within wild celeries (Apium graveolens). Neocnidilide has also been detected, but not quantified in, several different foods, such as celeriacs (Apium graveolens var. rapaceum), celery stalks (Apium graveolens var. dulce), corianders (Coriandrum sativum), dills (Anethum graveolens), and green vegetables. This could make neocnidilide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neocnidilide. |
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| CAS Number | 4567-33-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C12H18O2 |
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| IUPAC name | 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one |
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| InChI Identifier | InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3 |
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| InChI Key | UPJFTVFLSIQQAV-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCC1OC(=O)C2=CCCCC12 |
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| Average Molecular Weight | 194.2701 |
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| Monoisotopic Molecular Weight | 194.13067982 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isobenzofurans |
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| Sub Class | Not Available |
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| Direct Parent | Isobenzofurans |
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| Alternative Parents | |
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| Substituents | - Isobenzofuran
- Gamma butyrolactone
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Lactone
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic 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 | | 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 74.19%; H 9.34%; O 16.47% | DFC |
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| Melting Point | Mp 34.5-35° (24-27°) | DFC |
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| Boiling Point | Bp0.4 112° | DFC |
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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 -74.7 (CHCl3) | DFC |
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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 | Neocnidilide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00nf-7900000000-15d786d7601d8b44b203 | Spectrum | | Predicted GC-MS | Neocnidilide, 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 | splash10-0002-3900000000-d39a7ef515fc66b140c4 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000b-7900000000-eacd70bed5997c596974 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufu-9100000000-830232c52182598f582c | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-cb068c432eb0727709e5 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-1900000000-93b3dde9e3e983c129d2 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002e-9600000000-d8f8b9313f8bdb98b622 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-452fc2425b3ac08cf124 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ke-9600000000-22e03b8019a4c0be91dd | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-e7c0c589d46f2d4a1b0e | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-c3ede4c1eb6b090e0d1d | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0900000000-01d702dc639e6cc3ab84 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-003r-6900000000-ae5fa2738ea986434947 | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 4197506 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C17002 |
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| Pubchem Compound ID | 5018391 |
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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 | HMDB34450 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HMN48-J:HMN48-J |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | SEDANOLIDE|NEOCNIDILIDE |
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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 | rw1069401 |
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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 | | Descriptor | ID | Definition | Reference |
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| anti prostaglandin | 49020 | A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. | DUKE | | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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 | | Flavor | Citations |
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| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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