Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:12 UTC |
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Update date | 2020-02-24 19:10:24 UTC |
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Primary ID | FDB002014 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Fagopyrine |
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Description | Fagopyrine belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Fagopyrine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and common buckwheats (Fagopyrum esculentum). This could make fagopyrine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Fagopyrine. |
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CAS Number | 72393-03-4 |
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Structure | |
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Synonyms | Synonym | Source |
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1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9ci | HMDB | 3-Carbomethoxy-rifamycin S | HMDB | Fagopyrin | MeSH | 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI | db_source | 3-carbomethoxy-rifamycin S | biospider |
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Predicted Properties | |
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Chemical Formula | C40H34N2O8 |
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IUPAC name | 5,7,11,18,22,24-hexahydroxy-13,16-dimethyl-6,23-bis(piperidin-2-yl)octacyclo[13.11.1.1²,¹⁰.0³,⁸.0⁴,²⁵.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione |
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InChI Identifier | InChI=1S/C40H34N2O8/c1-13-11-17(43)23-25-19(13)20-14(2)12-18(44)24-26(20)28-27(25)29-31(35(45)21(15-7-3-5-9-41-15)37(47)33(29)39(23)49)32-30(28)34(40(24)50)38(48)22(36(32)46)16-8-4-6-10-42-16/h11-12,15-16,41-48H,3-10H2,1-2H3 |
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InChI Key | ROFJUMITFMRBRF-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC(O)=C2C(=O)C3=C(O)C(C4CCCCN4)=C(O)C4=C3C3=C2C1=C1C(C)=CC(O)=C2C(=O)C5=C(O)C(C6CCCCN6)=C(O)C4=C5C3=C12 |
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Average Molecular Weight | 670.7066 |
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Monoisotopic Molecular Weight | 670.231516074 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Pyrenes |
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Sub Class | Benzopyrenes |
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Direct Parent | Benzopyrenes |
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Alternative Parents | |
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Substituents | - Benzo-a-pyrene
- Benzo-e-pyrene
- Phenanthro-perylenequinone
- Perylenequinone
- Chrysene
- Triphenylene
- Phenanthrol
- Anthracene
- Phenanthrene
- 2-naphthol
- 1-naphthol
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Vinylogous acid
- Polyol
- Organoheterocyclic compound
- Azacycle
- Secondary aliphatic amine
- Secondary amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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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 71.63%; H 5.11%; N 4.18%; O 19.08% | DFC |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Fagopyrine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-1000009000-d71a85c9a865544c3f02 | Spectrum | Predicted GC-MS | Fagopyrine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_2_16, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_3_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Fagopyrine, TMS_3_4, 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 | splash10-00di-1000009000-cef361c4bd290146a1dc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fl0-5000009000-1ee28e4e7a67b93e9785 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000057000-123fb11ccc37b912b549 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000009000-e5024430000d8b1ce787 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2000019000-bdea7159d5ee1edfb678 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fsi-7000039000-d8c4b41ee8eb641d8cbc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0000009000-30237d532d79f0fff55c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0000009000-ad9f658ba14934926f39 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ul4-2100039000-2013d44db014596c3e0c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000009000-85c3e21d35790c42d027 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0000029000-60e5097011b61158f2f4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gvp-0000098000-847b7db6e38f33cc1aeb | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4589856 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5488537 |
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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 | HMDB30196 |
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CRC / DFC (Dictionary of Food Compounds) ID | CCX95-Y:CCX95-Y |
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EAFUS ID | Not Available |
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Dr. Duke ID | FAGOPYRIN |
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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 | |
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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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