Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:16 UTC |
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Update date | 2020-02-24 19:10:27 UTC |
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Primary ID | FDB002193 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Anonaine |
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Description | Anonaine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Anonaine is a very strong basic compound (based on its pKa). Anonaine is found, on average, in the highest concentration in custard apples. Anonaine has also been detected, but not quantified in, several different foods, such as cherimoya, fruits, sacred lotus, sugar apples, and tea. This could make anonaine a potential biomarker for the consumption of these foods. |
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CAS Number | 1862-41-5 |
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Structure | |
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Synonyms | Synonym | Source |
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(-)-Annonaine | HMDB | 1,2-Methylenedioxynoraporphine | HMDB | Anonain | HMDB | (-)-annonaine | biospider | Anonaine | db_source |
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Predicted Properties | |
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Chemical Formula | C17H15NO2 |
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IUPAC name | 3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaene |
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InChI Identifier | InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2 |
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InChI Key | VZTUKBKUWSHDFM-UHFFFAOYSA-N |
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Isomeric SMILES | C1OC2=C(O1)C1=C3C(CC4=CC=CC=C14)NCCC3=C2 |
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Average Molecular Weight | 265.3065 |
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Monoisotopic Molecular Weight | 265.110278729 |
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Classification |
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Description | belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Aporphines |
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Sub Class | Not Available |
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Direct Parent | Aporphines |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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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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Disposition | Route of exposure: Source: Biological location: |
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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 76.96%; H 5.70%; N 5.28%; O 12.06% | DFC |
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Melting Point | Mp 122-123° | 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]31D -68 (c, 0.77 in EtOH) | 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 | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kr-0290000000-eef0189b19c023e62512 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-e9a2afab256159ae2699 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-f7ca3522e83754962ac6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00pl-1980000000-a0014a6236a9bf51d76e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-74185903329bd522c04a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-7de3784592381bb7a862 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014m-1490000000-2f75c30aa943164353af | JSpectraViewer |
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External Links |
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ChemSpider ID | 2704037 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C09339 |
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Pubchem Compound ID | 3462225 |
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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 | HMDB30348 |
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CRC / DFC (Dictionary of Food Compounds) ID | CFF87-G:CGV80-I |
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EAFUS ID | Not Available |
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Dr. Duke ID | ANONAINE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00027281 |
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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 | |
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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 bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | anti septic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | candidicide | | | DUKE | cytotoxic | 52209 | A role played by the molecular entity or part thereof which causes the development of a pathological process. | DUKE | dopamine-adenylate-cyclase inhibitor | 23924 | A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. | DUKE | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | hypotensive | | | DUKE | insecticide | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | mycoplasmicide | | | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | 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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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