Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:25 UTC |
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Update date | 2019-11-26 03:19:47 UTC |
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Primary ID | FDB021027 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Marshdine |
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Description | Marshdine 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. Marshdine has been detected, but not quantified in, citrus. This could make marshdine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marshdine. |
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CAS Number | 160927-87-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H13NO5 |
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IUPAC name | 7-hydroxy-9-methoxy-11-methyl-2H,6H,11H-[1,3]dioxolo[4,5-c]acridin-6-one |
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InChI Identifier | InChI=1S/C16H13NO5/c1-17-10-5-8(20-2)6-11(18)13(10)15(19)9-3-4-12-16(14(9)17)22-7-21-12/h3-6,18H,7H2,1-2H3 |
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InChI Key | HIDPWENUZOGSOF-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC2=C(C(O)=C1)C(=O)C1=C(N2C)C2=C(OCO2)C=C1 |
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Average Molecular Weight | 299.2781 |
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Monoisotopic Molecular Weight | 299.079372531 |
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Classification |
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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
- Benzodioxole
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Vinylogous amide
- Vinylogous acid
- Acetal
- Ether
- Oxacycle
- Azacycle
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | Marshdine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00c1-0490000000-293b691dfa2bd1672e01 | Spectrum | Predicted GC-MS | Marshdine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-3159000000-8f84025e4008371a70e2 | Spectrum | Predicted GC-MS | Marshdine, 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 | splash10-0udi-0029000000-fefe302b3f4f55ede464 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0079000000-0f70ce2d82efe63d1c97 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-0190000000-7053595912f4be3c3fc2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-87d4f8ea8de87d1a28b5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-0ca33c374a2efd6332f2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00r5-3690000000-b4256b997b18ec85101f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-4e7790846d848550c25a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-4e7790846d848550c25a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-0290000000-6f18e856ce02d0e0add6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-9de0712e4e64a21b3eca | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-9de0712e4e64a21b3eca | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00xu-0290000000-2b74c2def58cd6379fb5 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777539 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 377299 |
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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 | HMDB41141 |
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CRC / DFC (Dictionary of Food Compounds) ID | BBN23-L:NKB38-Y |
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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 | C00024264 |
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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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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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