Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:22 UTC |
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Update date | 2019-11-26 03:07:37 UTC |
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Primary ID | FDB012795 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | w-O-beta-D-Glucopyranosylaloeemodin |
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Description | w-O-beta-D-Glucopyranosylaloeemodin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. w-O-beta-D-Glucopyranosylaloeemodin has been detected, but not quantified in, green vegetables. This could make W-O-beta-D-glucopyranosylaloeemodin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on w-O-beta-D-Glucopyranosylaloeemodin. |
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CAS Number | 50488-89-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C21H20O10 |
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IUPAC name | 1,8-dihydroxy-3-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-9,10-dihydroanthracene-9,10-dione |
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InChI Identifier | InChI=1S/C21H20O10/c22-6-13-17(26)19(28)20(29)21(31-13)30-7-8-4-10-15(12(24)5-8)18(27)14-9(16(10)25)2-1-3-11(14)23/h1-5,13,17,19-24,26,28-29H,6-7H2 |
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InChI Key | ASQHVCDULHERIH-UHFFFAOYSA-N |
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Isomeric SMILES | OCC1OC(OCC2=CC3=C(C(O)=C2)C(=O)C2=C(C=CC=C2O)C3=O)C(O)C(O)C1O |
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Average Molecular Weight | 432.3775 |
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Monoisotopic Molecular Weight | 432.10564686 |
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Classification |
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Description | Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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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 | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monosaccharide
- Oxane
- Vinylogous acid
- Ketone
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- Organic oxide
- Organooxygen 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 | w-O-beta-D-Glucopyranosylaloeemodin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0w90-7914700000-a5f16472b36579ae0a5f | Spectrum | Predicted GC-MS | w-O-beta-D-Glucopyranosylaloeemodin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-7342019000-fee0d0f05d625fd19769 | Spectrum | Predicted GC-MS | w-O-beta-D-Glucopyranosylaloeemodin, 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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MS/MS | LC-MS/MS Spectrum - 6V, Negative | splash10-0udi-0190000000-d0bb711f66f6ec4c20d9 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00lr-0121900000-c06df0be5f13473604c5 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1792300000-08cc2a5bd96f399643d0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9762000000-05d82aee5ad8ca542bda | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-1120900000-540482ae8b7c0e06a6c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-044i-8784900000-ec6ae516787114f7fb20 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05to-9160000000-51cbea02df6e721ae20b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ff0-0081900000-c9940f2f452fc4448407 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uk9-0093100000-f2ffe79932bdea0baf77 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvj-3292000000-5a5c452a9879f7e81b5a | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0210900000-2e39361464ee80662b1c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-3191300000-16dd2f91fd9982782355 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udu-4191000000-4ae552efdfb8a9e4aa19 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 26503152 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 53462441 |
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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 | HMDB34405 |
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CRC / DFC (Dictionary of Food Compounds) ID | CNQ19-U:HLC88-L |
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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 | 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 | |
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