Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:42:59 UTC |
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Update Date | 2022-03-07 02:56:09 UTC |
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HMDB ID | HMDB0039304 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Epicatechin 3-O-gallate-(4beta->8)-epigallocatechin 3-O-gallate |
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Description | Epicatechin 3-O-gallate-(4beta->8)-epigallocatechin 3-O-gallate belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Epicatechin 3-O-gallate-(4beta->8)-epigallocatechin 3-O-gallate is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make epicatechin 3-O-gallate-(4beta->8)-epigallocatechin 3-O-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epicatechin 3-O-gallate-(4beta->8)-epigallocatechin 3-O-gallate. |
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Structure | OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1 |
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Synonyms | Value | Source |
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Epicatechin 3-O-gallate-(4b->8)-epigallocatechin 3-O-gallate | Generator | Epicatechin 3-O-gallate-(4β->8)-epigallocatechin 3-O-gallate | Generator | Epicatechin 3-O-gallic acid-(4b->8)-epigallocatechin 3-O-gallic acid | Generator | Epicatechin 3-O-gallic acid-(4beta->8)-epigallocatechin 3-O-gallic acid | Generator | Epicatechin 3-O-gallic acid-(4β->8)-epigallocatechin 3-O-gallic acid | Generator | 3-O-Galloylepicatechin-(4beta->8)-epigallocatechin-3-O-gallate | HMDB | Epicatechin 3-O-gallate(4b->8)epigallocatechin-3-O-gallate | HMDB | (2R,3R)-8-[(2R,3R,4R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid | Generator | Epicatechin-(4b->8)-epigallocatechin 3,3'-digallate | Generator | Epicatechin-(4b->8)-epigallocatechin 3,3'-digallic acid | Generator | Epicatechin-(4beta->8)-epigallocatechin 3,3'-digallic acid | Generator | Epicatechin-(4β->8)-epigallocatechin 3,3'-digallate | Generator | Epicatechin-(4β->8)-epigallocatechin 3,3'-digallic acid | Generator |
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Chemical Formula | C44H34O21 |
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Average Molecular Weight | 898.7282 |
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Monoisotopic Molecular Weight | 898.15925815 |
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IUPAC Name | (2R,3R,4R)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | (2R,3R,4R)-4-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | 126715-90-0 |
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SMILES | OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@@H](C3)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 |
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InChI Identifier | InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(14-1-2-20(46)22(48)3-14)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)15-4-25(51)36(57)26(52)5-15/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1 |
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InChI Key | FUNWNVWJOMCWIL-WZPNJOEPSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Xanthones |
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Alternative Parents | |
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Substituents | - Xanthone
- Phenolic glycoside
- Galloyl ester
- Gallic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- Chromone
- M-hydroxybenzoic acid ester
- P-hydroxybenzoic acid ester
- C-glycosyl compound
- Glycosyl compound
- Benzoate ester
- Pyrogallol derivative
- Benzoic acid or derivatives
- Benzenetriol
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
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