Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:15:33 UTC |
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Update Date | 2022-03-07 02:53:44 UTC |
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HMDB ID | HMDB0033521 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 20-Hydroxyrutacridone epoxide |
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Description | 20-Hydroxyrutacridone epoxide belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. 20-Hydroxyrutacridone epoxide has been detected, but not quantified in, herbs and spices. This could make 20-hydroxyrutacridone epoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 20-Hydroxyrutacridone epoxide. |
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Structure | CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C1(CO)CO1)C=C2O InChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C19H17NO5 |
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Average Molecular Weight | 339.342 |
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Monoisotopic Molecular Weight | 339.110672659 |
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IUPAC Name | 5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one |
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Traditional Name | 5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1H,2H-furo[2,3-c]acridin-6-one |
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CAS Registry Number | 80565-10-2 |
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SMILES | CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C1(CO)CO1)C=C2O |
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InChI Identifier | InChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3 |
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InChI Key | OJJHKXKXZMBCHJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Benzoquinolines |
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Direct Parent | Acridones |
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Alternative Parents | |
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Substituents | - Acridone
- Dihydroquinolone
- Dihydroquinoline
- Coumaran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Vinylogous amide
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Azacycle
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Organic nitrogen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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20-Hydroxyrutacridone epoxide,1TMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C4(CO[Si](C)(C)C)CO4)CC3=C21 | 3266.6 | Semi standard non polar | 33892256 | 20-Hydroxyrutacridone epoxide,1TMS,isomer #2 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C4(CO)CO4)CC3=C21 | 3288.4 | Semi standard non polar | 33892256 | 20-Hydroxyrutacridone epoxide,2TMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C)C=C3OC(C4(CO[Si](C)(C)C)CO4)CC3=C21 | 3261.4 | Semi standard non polar | 33892256 | 20-Hydroxyrutacridone epoxide,1TBDMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O)C=C3OC(C4(CO[Si](C)(C)C(C)(C)C)CO4)CC3=C21 | 3477.8 | Semi standard non polar | 33892256 | 20-Hydroxyrutacridone epoxide,1TBDMS,isomer #2 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4(CO)CO4)CC3=C21 | 3484.5 | Semi standard non polar | 33892256 | 20-Hydroxyrutacridone epoxide,2TBDMS,isomer #1 | CN1C2=CC=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C3OC(C4(CO[Si](C)(C)C(C)(C)C)CO4)CC3=C21 | 3685.5 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 20-Hydroxyrutacridone epoxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-2329000000-bc73c7defdf6f7f7af9a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 20-Hydroxyrutacridone epoxide GC-MS (2 TMS) - 70eV, Positive | splash10-0fr2-2902700000-dd64ed600f716bf8c41d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 20-Hydroxyrutacridone epoxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 20-Hydroxyrutacridone epoxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 10V, Positive-QTOF | splash10-0006-1039000000-9a821b864a263b08b5d8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 20V, Positive-QTOF | splash10-0fkc-0159000000-59eafc5035eee0078eae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 40V, Positive-QTOF | splash10-0udi-2090000000-4ee2702278340a42f55e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 10V, Negative-QTOF | splash10-000i-1019000000-fabf9dcd5cebdc36de83 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 20V, Negative-QTOF | splash10-059i-1049000000-185cb91102c431f8443b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 40V, Negative-QTOF | splash10-006x-9070000000-f5f863460552ab7c85c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 10V, Negative-QTOF | splash10-000i-0009000000-44ba58366199301e50a3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 20V, Negative-QTOF | splash10-05g0-7029000000-03de77b01efa9c71032f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 40V, Negative-QTOF | splash10-0a4u-0094000000-7b7ad09876a27df08a7c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 10V, Positive-QTOF | splash10-0006-0009000000-ad69679611f6ad4c80b6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 20V, Positive-QTOF | splash10-0006-0009000000-fbcc080662fe53ec92d3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20-Hydroxyrutacridone epoxide 40V, Positive-QTOF | splash10-00r6-0069000000-804782f554b610f442bb | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB011577 |
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KNApSAcK ID | C00052321 |
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Chemspider ID | 35013622 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 100916216 |
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PDB ID | Not Available |
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ChEBI ID | 174562 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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