Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:17 UTC |
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Update date | 2020-02-24 19:10:28 UTC |
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Primary ID | FDB002238 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Myosmine |
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Description | Myosmine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Myosmine has been detected, but not quantified in, nuts and papayas (Carica papaya). This could make myosmine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myosmine. |
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CAS Number | 532-12-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2-(3-Pyridyl)-1-pyrroline | HMDB | 3-(1-Pyrrolin-2-yl)-pyridine | HMDB | 3-(1-Pyrrolin-2-yl)pyridine | HMDB | 3-(1-Pyrrolin-2-yl)pyridine, 8ci | HMDB | 3-(2-Pyrrolin-2-yl)pyridine | HMDB | 3-(3,4-dihydro-2H-Pyrrol-5-yl)-pyridine | HMDB | 3-(3,4-dihydro-2H-Pyrrol-5-yl)pyridine | HMDB | 3-(3,4-dihydro-2H-Pyrrol-5-yl)pyridine, 9ci | HMDB | 3-(4,5-dihydro-3H-Pyrrol-2-yl)-pyridine | HMDB | Miosmine | HMDB | 3-(1-Pyrrolin-2-yl)pyridine, 8CI | db_source | 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine | biospider | 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 9CI | db_source | 3-(4,5-Dihydro-3H-pyrrol-2-yl)-pyridine | biospider | Pyridine, 3-(1-pyrrolin-2-yl)- | biospider | Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)- | biospider |
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Predicted Properties | |
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Chemical Formula | C9H10N2 |
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IUPAC name | 3-(3,4-dihydro-2H-pyrrol-5-yl)pyridine |
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InChI Identifier | InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 |
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InChI Key | DPNGWXJMIILTBS-UHFFFAOYSA-N |
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Isomeric SMILES | C1CN=C(C1)C1=CN=CC=C1 |
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Average Molecular Weight | 146.1891 |
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Monoisotopic Molecular Weight | 146.08439833 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Not Available |
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Direct Parent | Pyridines and derivatives |
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Alternative Parents | |
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Substituents | - Pyridine
- Heteroaromatic compound
- Pyrroline
- Ketimine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Imine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 73.94%; H 6.89%; N 19.16% | DFC |
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Melting Point | Mp 40.5-42° | DFC |
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Boiling Point | Bp0.1 55-60° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | pKa 5.26 (24°) | DFC |
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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 | Myosmine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014i-3900000000-db3028c3447b8fbad78d | Spectrum | Predicted GC-MS | Myosmine, 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 - LC-ESI-QQ , positive | splash10-0002-0900000000-ac2c20ee1446074617d2 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0002-0900000000-4725f1793141bea01a74 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0002-0900000000-9dd2edfefbba0e83c9f9 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0kdi-5900000000-58882d9a3115db332b10 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-004i-9300000000-e1a8385fecfc718d8560 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 10V, negative | splash10-03di-9000000000-24f308f487e505b94a51 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 13V, negative | splash10-03di-9000000000-61441818365a55562af4 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 18V, negative | splash10-03di-9000000000-61441818365a55562af4 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-1d552cf478e3f61e2444 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-73ee4dc4dbf2901e4eb5 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-0pvi-0900000000-2ba3c89d8d735ba1e25a | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-8a6f17e51b8cd72bb993 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-1900000000-ffb92e9df626493b9041 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9200000000-6ffd0c5d168050b25054 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-5e0f4fd430c807e2a8be | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-2900000000-3794b55167cb5d261509 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9600000000-5039f9f646bef8acc016 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0900000000-13a7f8abb6843112a88c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-1900000000-1ab145cd166c2f080c9b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00mo-9500000000-0b3b80c41f55a4ffc679 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0900000000-8ffc0ea3ec7f7e0434b8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-7dc7a7b98a4db5294e61 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9500000000-905625b96447f678b6f9 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 391011 |
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ChEMBL ID | CHEMBL423429 |
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KEGG Compound ID | C10160 |
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Pubchem Compound ID | 442649 |
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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 | HMDB30386 |
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CRC / DFC (Dictionary of Food Compounds) ID | CHH04-D:CHH04-D |
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EAFUS ID | Not Available |
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Dr. Duke ID | MYOSMINE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002056 |
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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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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 | 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).
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