Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:13 UTC |
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Update date | 2020-02-24 19:10:24 UTC |
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Primary ID | FDB002075 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Oripavine |
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Description | Oripavine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Oripavine is a very strong basic compound (based on its pKa). Oripavine has been detected, but not quantified in, several different foods, such as allium (onion), pili nuts, towel gourds, mixed nuts, and saskatoon berries. This could make oripavine a potential biomarker for the consumption of these foods. |
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CAS Number | 467-04-9 |
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Structure | |
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Synonyms | Synonym | Source |
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6,7,8,14-Tetradehydro-4,5-epoxy-6-methoxy-17-methylmorphinan-3-ol | HMDB | Oripavine | db_source |
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Predicted Properties | |
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Chemical Formula | C18H19NO3 |
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IUPAC name | 14-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,14,16-pentaen-10-ol |
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InChI Identifier | InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3 |
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InChI Key | ZKLXUUYLEHCAMF-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C2C3CC4=C5C(OC1C25CCN3C)=C(O)C=C4 |
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Average Molecular Weight | 297.3484 |
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Monoisotopic Molecular Weight | 297.136493479 |
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Classification |
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Description | Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Morphinans |
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Sub Class | Not Available |
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Direct Parent | Morphinans |
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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: Biological location: Source: |
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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 72.71%; H 6.44%; N 4.71%; O 16.14% | DFC |
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Melting Point | Mp 201-202° | 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]20D -216.9 (c, 3.44 in 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 | Oripavine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001l-0090000000-fa6976ff06a0709a568e | Spectrum | Predicted GC-MS | Oripavine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uka-3029000000-e16785ea0b5328feaa68 | Spectrum | Predicted GC-MS | Oripavine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Oripavine, 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 | splash10-0002-0090000000-d6fbb5a289eda927d73d | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0090000000-6e5324047e5f47efb371 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbi-4090000000-9b0dacc89bfff3dbe683 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-081253287a6e95e02428 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-d085105127d814824e05 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a5l-2090000000-bab6d89f58af7274f5b9 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-f0a7b42101b1968126a5 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-3894a0b10aff258e6a19 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udm-0090000000-35010730309bed2a3645 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0090000000-620f87966eb750d6f48d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0090000000-620f87966eb750d6f48d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-1090000000-62b20cd06850a208029c | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 544349 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 626667 |
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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 | HMDB30251 |
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CRC / DFC (Dictionary of Food Compounds) ID | BCL24-J:CDX58-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00028775 |
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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 | Not Available |
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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 | |
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