1.0 2010-04-08 22:05:25 UTC 2025-11-18 22:38:08 UTC FDB002535 Casuariin Casuariin is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins 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) 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. Casuariin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Casuariin can be found in cloves and pomegranate, which makes casuariin a potential biomarker for the consumption of these food products. 1-Ethyl-4-phenylbenzene 1,1'-Biphenyl, 4-ethyl- 1,1'-Biphenyl, 4-ethyl- (9CI) 4-Ethylbiphenyl Biphenyl, 4-ethyl- Biphenyl, 4-ethyl- (8CI) Casauriin (incorr.) Casuariin P-ethylbiphenyl C34H24O22 784.5412 784.075922452 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione 79786-04-2 OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2 ULOZLJUAARUDHM-UHFFFAOYSA-N 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. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans Carboxylic acid esters Gallic acid and derivatives Hydrocarbon derivatives Lactones Macrolides and analogues Organic oxides Oxacyclic compounds Polyols Secondary alcohols Tetracarboxylic acids and derivatives Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Isochromane Lactone Macrolide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Secondary alcohol Tetracarboxylic acid or derivatives Vinylogous acid logp 2.22 ALOGPS logs -2.22 ALOGPS solubility 4.68e+00 g/l ALOGPS logp 1.62 ChemAxon pka_strongest_acidic 7.31 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 14-{3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.0²,⁷]nonadeca-1(18),2,4,6,15(19),16-hexaen-10-yl}-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6,8,10-hexaene-12,17-dione ChemAxon average_mass 784.5412 ChemAxon mono_mass 784.075922452 ChemAxon smiles OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C=C1C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C(=C2)C(=O)OCC1O ChemAxon formula C34H24O22 ChemAxon inchi InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)31(49)53-4-11(37)28(54-32(6)50)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(33(51)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2 ChemAxon inchikey ULOZLJUAARUDHM-UHFFFAOYSA-N ChemAxon polar_surface_area 388.42 ChemAxon refractivity 177.84 ChemAxon polarizability 69.7 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 18 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 73608 Specdb::MsMs 73609 Specdb::MsMs 73610 Specdb::MsMs 132825 Specdb::MsMs 132826 Specdb::MsMs 132827 Specdb::MsMs 2727280 Specdb::MsMs 2727281 Specdb::MsMs 2727282 Specdb::MsMs 2978192 Specdb::MsMs 2978193 Specdb::MsMs 2978194 Specdb::CMs 785557 Specdb::CMs 785558 Specdb::CMs 785559 Specdb::CMs 785560 Specdb::CMs 785561 Specdb::CMs 785562 Specdb::CMs 785563 Specdb::CMs 785564 Specdb::CMs 785565 Specdb::CMs 785566 Specdb::CMs 785567 Specdb::CMs 785568 Specdb::CMs 785569 Specdb::CMs 785570 Specdb::CMs 785571 Specdb::CMs 785572 Specdb::CMs 785573 Specdb::CMs 785574 Specdb::CMs 785575 Specdb::CMs 785576 Specdb::CMs 785577 Specdb::CMs 785578 Specdb::CMs 785579 Specdb::CMs 785580 Specdb::CMs 785581 HMDB0039245 Cloves Type 1 specific Syzygium aromaticum 219868 0.97 0.97 0.97 mg/100 g Pomegranate Type 1 specific Punica granatum 22663 90.0 90.0 90.0 mg/100 g