10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
Geraniin Geraniin, a hydrolysable polyphenol derived from Nephelium lappaceum L. fruit rind, has been shown to possess significant antioxidant activity in vitro.The IC50 values of TNF-α release inhibition were 43 μM for geraniin.
| Canonical Smiles | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
|---|---|
| IUPAC Name | [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate |
| InChIKey | JQQBXPCJFAKSPG-SVYIMCMUSA-N |
| INCHI | 1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1 |
| Isomeric SMILES | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| Molecular Weight | 952.64 |
| Reaxy-Rn | 25327743 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25327743&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 |
| Class | Tannins |
| Subclass | Hydrolyzable tannins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Hydrolyzable tannins |
| Alternative Parents | Pentacarboxylic acids and derivatives Macrolides and analogues Galloyl esters p-Hydroxybenzoic acid alkyl esters m-Hydroxybenzoic acid esters 1-benzopyrans Pyrogallols and derivatives Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Cyclohexenones Oxanes Monosaccharides Enoate esters Lactones Hemiacetals Carbonyl hydrates Polyols Acetals Oxacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hydrolyzable tannin - Pentacarboxylic acid or derivatives - Macrolide - Galloyl ester - Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - P-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Benzopyran - 1-benzopyran - Chromane - Benzoate ester - Benzoic acid or derivatives - Pyrogallol derivative - Benzenetriol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Cyclohexenone - Benzenoid - Monocyclic benzene moiety - Monosaccharide - Oxane - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Ketone - Hemiacetal - Lactone - Carboxylic acid ester - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Carbonyl hydrate - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - 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 | Ellagitannins |
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| Sensitivity | light & Moisture sensitive |
|---|---|
| Molecular Weight | 952.600 g/mol |
| XLogP3 | -0.600 |
| Hydrogen Bond Donor Count | 14 |
| Hydrogen Bond Acceptor Count | 27 |
| Rotatable Bond Count | 3 |
| Exact Mass | 952.082 Da |
| Monoisotopic Mass | 952.082 Da |
| Topological Polar Surface Area | 450.000 Ų |
| Heavy Atom Count | 68 |
| Formal Charge | 0 |
| Complexity | 2080.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 7 |
| 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 |
