| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:05:59 UTC |
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| Update date | 2019-11-26 02:59:39 UTC |
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| Primary ID | FDB003883 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Lirodenine |
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| Description | Lirodenine is a member of the class of compounds known as benzonitriles. Benzonitriles are organic compounds containing a benzene bearing a nitrile substituent. Lirodenine is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lirodenine can be found in custard apple, which makes lirodenine a potential biomarker for the consumption of this food product. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C26H18N2O2P2 |
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| IUPAC name | 4-{[(4-cyanophenyl)(phenyl)phosphoroso](phenyl)phosphoroso}benzonitrile |
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| InChI Identifier | InChI=1S/C26H18N2O2P2/c27-19-21-11-15-25(16-12-21)31(29,23-7-3-1-4-8-23)32(30,24-9-5-2-6-10-24)26-17-13-22(20-28)14-18-26/h1-18H |
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| InChI Key | LOQRLFDLUYKOGD-UHFFFAOYSA-N |
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| Isomeric SMILES | O=P(C1=CC=CC=C1)(C1=CC=C(C=C1)C#N)P(=O)(C1=CC=CC=C1)C1=CC=C(C=C1)C#N |
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| Average Molecular Weight | 452.3808 |
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| Monoisotopic Molecular Weight | 452.084350854 |
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| Classification |
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| Description | belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzonitriles |
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| Direct Parent | Benzonitriles |
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| Alternative Parents | |
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| Substituents | - Benzonitrile
- Nitrile
- Carbonitrile
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organonitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 | 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0020900000-ef08252ae09fb531fa31 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0190000000-716f5ddf11aee9821155 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-6890000000-22de1316b7e81315a549 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0010900000-95d21c8567da7fdb1ad6 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0910300000-655e4be5ab553ee7e65b | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-2900000000-a7010a75932bd6790df6 | JSpectraViewer |
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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 | 417583 |
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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 | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | LIRODENINE |
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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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| 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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| calcium antagonist | 48706 | Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances. | 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 | 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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