Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:52 UTC |
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Update date | 2019-11-26 03:16:30 UTC |
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Primary ID | FDB018693 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Cajaquinone |
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Description | Cajaquinone belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Cajaquinone has been detected, but not quantified in, pigeon peas (Cajanus cajan) and pulses. This could make cajaquinone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cajaquinone. |
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CAS Number | 71241-94-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H12O5 |
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IUPAC name | 3,7-dihydroxy-1-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione |
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InChI Identifier | InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)18)16(20)14-11(15(9)19)4-8(17)5-13(14)21-2/h3-6,17-18H,1-2H3 |
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InChI Key | LKVVBLXHWZXDHZ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(O)=CC2=C1C(=O)C1=C(C=C(C)C(O)=C1)C2=O |
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Average Molecular Weight | 284.2635 |
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Monoisotopic Molecular Weight | 284.068473494 |
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Classification |
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Description | Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Hydroxyanthraquinones |
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Alternative Parents | |
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Substituents | - Hydroxyanthraquinone
- Aryl ketone
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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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 | Cajaquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pb9-0590000000-0cd59a1ecb743b8a56fa | Spectrum | Predicted GC-MS | Cajaquinone, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-074i-6189800000-5efa676f0ba0d2d157bb | Spectrum | Predicted GC-MS | Cajaquinone, 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 | splash10-000i-0090000000-ace72d9dec3227e467cb | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0690000000-9c5a9227df1a09117f2c | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ktr-3390000000-3bc5b477c59d7c70fc36 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-f8a518b05340bff28922 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-657ff4f592a033eae79c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-2690000000-868ba04fa20718134e7a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0090000000-edc9ea273e98ea6aa00a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0090000000-5d7fbbc55b6413eb2a49 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-067i-1980000000-1b8992242773973658e9 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-549f6b30f75977e8ff35 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-549f6b30f75977e8ff35 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fi0-0190000000-79dd11d1eb8a06183612 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777333 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 85977017 |
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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 | HMDB39166 |
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CRC / DFC (Dictionary of Food Compounds) ID | KDD66-L:LMJ91-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | CAJAQUINONE |
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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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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 | — 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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