Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:21 UTC |
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Update date | 2019-11-26 03:19:37 UTC |
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Primary ID | FDB020919 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Marshmine |
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Description | Marshmine 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. Marshmine has been detected, but not quantified in, citrus. This could make marshmine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Marshmine. |
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CAS Number | 160927-88-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C20H21NO5 |
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IUPAC name | 1,5-dihydroxy-4-(2-hydroxy-3-methylbut-3-en-1-yl)-3-methoxy-10-methyl-9,10-dihydroacridin-9-one |
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InChI Identifier | InChI=1S/C20H21NO5/c1-10(2)14(23)8-12-16(26-4)9-15(24)17-19(12)21(3)18-11(20(17)25)6-5-7-13(18)22/h5-7,9,14,22-24H,1,8H2,2-4H3 |
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InChI Key | DBEWENVYSYATOB-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(CC(O)C(C)=C)C2=C(C(O)=C1)C(=O)C1=C(N2C)C(O)=CC=C1 |
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Average Molecular Weight | 355.3844 |
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Monoisotopic Molecular Weight | 355.141972787 |
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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
- 8-hydroxyquinoline
- Dihydroquinoline
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyridine
- Benzenoid
- Vinylogous amide
- Vinylogous acid
- Heteroaromatic compound
- Secondary alcohol
- Ether
- Azacycle
- Alcohol
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | Marshmine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000f-8059000000-18a0754ebecaeadf64fa | Spectrum | Predicted GC-MS | Marshmine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-5100490000-de729b363ac4bcda960d | Spectrum | Predicted GC-MS | Marshmine, 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 | splash10-052r-0009000000-31504abbb7fd5d496a6a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ei-9054000000-0889bdc2aefabd5a4b5c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00r6-9071000000-95a5497060518fd2d080 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0019000000-d03578d930e2aa17ebc6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0095000000-b14826b164cffe4d7514 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-3293000000-4fc755af720060a58439 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-67797024655abe3b88c5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0029000000-05fcf8e69f5e9a150188 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-3198000000-614e1e102b03c45718ae | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-164e883e936c276bc0fc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5i-0059000000-03a696664ede12559bdb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ab9-0192000000-aa5611e2e36703b35d3b | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB41046 |
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CRC / DFC (Dictionary of Food Compounds) ID | BBT26-S:NGM73-G |
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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 | C00024218 |
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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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