Record Information |
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Version | 2.0 |
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Created at | 2024-09-09 20:53:37 UTC |
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Updated at | 2024-09-09 20:53:37 UTC |
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NP-MRD ID | NP0333839 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | ent-Epigallocatechin 3-gallate |
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Description | Ent-epigallocatechin 3-gallate is a member of the class of compounds known as catechin gallates. Catechin gallates are organic compounds containing a gallate moiety glycosidically linked to a catechin. Ent-epigallocatechin 3-gallate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-epigallocatechin 3-gallate can be found in tea, which makes ent-epigallocatechin 3-gallate a potential biomarker for the consumption of this food product. |
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Structure | [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1 |
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Synonyms | Value | Source |
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ent-Epigallocatechin 3-gallic acid | Generator |
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Chemical Formula | C22H18O11 |
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Average Mass | 458.3717 Da |
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Monoisotopic Mass | 458.08491 Da |
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IUPAC Name | (2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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Traditional Name | (2S,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1 |
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InChI Identifier | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1 |
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InChI Key | WMBWREPUVVBILR-RXVVDRJESA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Triterpene saponins |
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Alternative Parents | |
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Substituents | - Triterpene saponin
- Triterpenoid
- Oligosaccharide
- Steroid
- Fatty acyl glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy acid
- Fatty acyl
- Pyran
- Hydroxy acid
- Oxane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Monocarboxylic acid or derivatives
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Primary alcohol
- Alcohol
- Organooxygen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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