1.0 2010-04-08 22:10:08 UTC 2018-05-28 23:36:06 UTC FDB012360 Bicornin Constituent of Trapa bicornis (horn nut). C48H32O30 1088.7497 1088.097839684 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate 124854-12-2 OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3 InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2 DOTJYWQAPHIAIF-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-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2-benzopyrans 7,8-dihydroxycoumarins Acetals Benzoyl derivatives Carboxylic acid esters Diarylethers Galloyl esters Heteroaromatic compounds Hydrocarbon derivatives Isocoumarins and derivatives Lactones Macrolides and analogues Monosaccharides Organic oxides Oxacyclic compounds Oxanes Pentacarboxylic acids and derivatives Polyols Pyranones and derivatives Pyrogallols and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-benzopyran 7,8-dihydroxycoumarin Acetal Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Coumarin Diaryl ether Dihydroxybenzoic acid Ether Gallic acid or derivatives Galloyl ester Heteroaromatic compound Hydrocarbon derivative Hydrolyzable tannin Isocoumarin Lactone M-hydroxybenzoic acid ester Macrolide Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Pentacarboxylic acid or derivatives Phenol Polyol Pyran Pyranone Pyrogallol derivative logp 3.80 ALOGPS logs -2.98 ALOGPS solubility 1.14e+00 g/l ALOGPS logp 5.42 ChemAxon pka_strongest_acidic 5.8 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-15,16-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(30),3(8),4,6,20,22,24(32),27(31),28-nonaen-14-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 1088.7497 ChemAxon mono_mass 1088.097839684 ChemAxon smiles OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(OC4=C(O)C5=C(C=C4O)C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C(O)C(O)=C3 ChemAxon formula C48H32O30 ChemAxon inchi InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2 ChemAxon inchikey DOTJYWQAPHIAIF-UHFFFAOYSA-N ChemAxon polar_surface_area 499.94 ChemAxon refractivity 247.79 ChemAxon polarizability 94.7 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 23 ChemAxon donor_count 16 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69114 Specdb::MsMs 69115 Specdb::MsMs 69116 Specdb::MsMs 127317 Specdb::MsMs 127318 Specdb::MsMs 127319 Specdb::MsMs 2699593 Specdb::MsMs 2699594 Specdb::MsMs 2699595 Specdb::MsMs 3006087 Specdb::MsMs 3006088 Specdb::MsMs 3006089 HMDB34097 #<Reference:0x000055ce3217be88>