Determine the necessary mass, volume, or concentration for preparing a solution.
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analytical standard Patrón analítico for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 528768841 |
|---|---|
| Sonrisas canónicas | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| IUPAC Name | [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| InChIKey | QJYNZEYHSMRWBK-NIKIMHBISA-N |
| INCHI | 1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 |
| Isómeros SMILES | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| WGK Alemania | 3 |
| Peso molecular | 940.677 |
| Reaxy-Rn | 7331369 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7331369&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Clase | Tannins |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tannins |
| Alternative Parents | Pentacarboxylic acids and derivatives Galloyl esters p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Oxanes Monosaccharides Carboxylic acid esters Polyols Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Tannin - Pentacarboxylic acid or derivatives - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Benzoate ester - Pyrogallol derivative - Benzenetriol - Benzoic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Oxane - Monosaccharide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Acetal - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). |
| External Descriptors | Ellagitannins |
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| Peso molecular | 940.700 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 15 |
| Hydrogen Bond Acceptor Count | 26 |
| Rotatable Bond Count | 16 |
| Exact Mass | 940.118 Da |
| Monoisotopic Mass | 940.118 Da |
| Topological Polar Surface Area | 444.000 Ų |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Complexity | 1680.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Yue Li, Xin-Xin Jiang, Hong-Mei Liu, Xiao-wei Li, Xiao-Jun Luo, Xun Liao, Yan Zhao. (2023) Covalent immobilization of tyrosinase on magnetic multi-walled carbon nanotubes for inhibitor screening. JOURNAL OF SEPARATION SCIENCE, 46 (14): (2300195). [PMID:37232227] [10.1002/jssc.202300195] |
| 2. Kai Ni, Bo Che, Rong Gu, Chunhong Wang, Hongyang Xu, Huiduo Li, Shiyan Cen, Mingzhi Luo, Linhong Deng. (2024) BitterDB database analysis plus cell stiffness screening identify flufenamic acid as the most potent TAS2R14-based relaxant of airway smooth muscle cells for therapeutic bronchodilation. Theranostics, [PMID:38389834] [10.7150/thno.92492] |
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