Identification |
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YMDB ID | YMDB01679 |
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Name | Ellagic acid |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | Ellagic acid is a phenolic acid, a type of polyphenol. It is structurally a gallic acid dimer and a component of ellagitannins which are a class of hydrolyzable tannins. Polyphenol are secondary plant metabolites and component of grapes and wines that contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004] |
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Structure | |
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Synonyms | - 2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
- 4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone
- Alizarine Yellow
- Benzoarate
- Benzoaric acid
- Elagostasine
- Eleagate
- Eleagic acid
- Ellagate
- Ellagic acid
- Ellagic acid dihydrate
- Ellagic acid hydrate
- Ellagsaeure
- Gallogen
- Gallogen (VAN)
- Gallogen, astringent
- Lagistase
- Llagate
- Llagic acid
- Acide ellagique
- Acido elagico
- Acidum ellagicum
- 4,4',5,5',6,6'-Hexahydroxydiphenate 2,6,2',6'-dilactone
- Acid, benzoaric
- Acid, ellagic
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CAS number | 476-66-4 |
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Weight | Average: 302.1926 Monoisotopic: 302.006267168 |
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InChI Key | AFSDNFLWKVMVRB-UHFFFAOYSA-N |
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InChI | InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H |
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IUPAC Name | 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
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Traditional IUPAC Name | 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione |
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Chemical Formula | C14H6O8 |
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SMILES | OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Tannins |
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Sub Class | Hydrolyzable tannins |
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Direct Parent | Hydrolyzable tannins |
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Alternative Parents | |
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Substituents | - Hydrolyzable tannin
- Ellagic_acid
- 7,8-dihydroxycoumarin
- Coumarin
- Isocoumarin
- Benzopyran
- 2-benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Lactone
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Liquid |
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Charge | 0 |
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Melting point | > 360 °C |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | Not Available |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-0095000000-fbb3052375510a43a32e | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-0100-3000090000-98c2eaf6f099a674f556 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0udi-0009000000-40fcade2aa63aa93a2ae | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-0zi0-0192000000-778eac8f3ed58bcaac74 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - DI-ESI-qTof , Positive | splash10-0zi0-0093000000-8a6cc05fc65249815e82 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-0zfr-1589000000-a4f6e3a25012f7426f7d | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0a6r-0192000000-39923f8b1dd96716ea79 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-001i-0090000000-a1f823c8fd710f0476d9 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , positive | splash10-0udi-0039000000-911cfbddb0cc618af274 | JSpectraViewer | MoNA | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0zfr-1589000000-a4f6e3a25012f7426f7d | JSpectraViewer | MoNA | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-67c5a949d6d186ed40d5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0039000000-d2f61e8b5cdaa0f142ba | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0090000000-961daa97dff240069d92 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0029000000-246b5797e3aacdc8f2f2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0059000000-cc29f1c85d471f50bb6b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-114i-0190000000-6c3c3d5d2c468609b612 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-9600b3c9d9dcbf3cca2a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0029000000-9f6b76087b40406d9ff3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0090000000-e7359efe114a8fa3c0e3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0009000000-49d4f264ad1b5c5b0fff | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0009000000-49d4f264ad1b5c5b0fff | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6s-0090000000-6cad49e11cb1c2a2c0ee | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 2D NMR | [1H,13C] 2D NMR Spectrum | Not Available | JSpectraViewer |
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References |
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References: | Not Available |
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Synthesis Reference: | Not Available |
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External Links: | |
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