analytical standard, ≥98% Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
|---|---|
| IUPAC Name | [(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| InChIKey | XQVKQEFQGYTUAR-VHBRHXFYSA-N |
| INCHI | 1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1 |
| Isomeric SMILES | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| Alternate CAS | 271579-11-4 |
| PubChem CID | 10328286 |
| MeSH Entry Terms | thonningianin A |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Tannins |
| Subclass | Hydrolyzable tannins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydrolyzable tannins |
| Alternative Parents | Flavonoid O-glycosides 2'-Hydroxy-dihydrochalcones Cinnamylphenols Phenolic glycosides Galloyl esters Alkyl-phenylketones p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters Butyrophenones Tricarboxylic acids and derivatives Pyrogallols and derivatives Resorcinols Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Monosaccharides Vinylogous acids Carboxylic acid esters Secondary alcohols Lactones Oxacyclic compounds Acetals Polyols Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hydrolyzable tannin - Flavonoid o-glycoside - 2'-hydroxy-dihydrochalcone - Cinnamylphenol - Phenolic glycoside - Linear 1,3-diarylpropanoid - Galloyl ester - Alkyl-phenylketone - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Butyrophenone - Benzoate ester - Tricarboxylic acid or derivatives - Benzoic acid or derivatives - Phenylketone - Benzenetriol - Pyrogallol derivative - Phenoxy compound - Phenol ether - Resorcinol - Benzoyl - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Oxane - Monosaccharide - Benzenoid - Vinylogous acid - Secondary alcohol - Carboxylic acid ester - Lactone - Ketone - Carboxylic acid derivative - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound 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. |
| External Descriptors | tannin |
| Molecular Weight | 874.700 g/mol |
|---|---|
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 12 |
| Hydrogen Bond Acceptor Count | 21 |
| Rotatable Bond Count | 9 |
| Exact Mass | 874.159 Da |
| Monoisotopic Mass | 874.159 Da |
| Topological Polar Surface Area | 357.000 Ų |
| Heavy Atom Count | 63 |
| Formal Charge | 0 |
| Complexity | 1590.000 |
| 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 |
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