1.0 2010-04-08 22:10:08 UTC 2019-11-26 03:06:40 UTC FDB012380 3,4-Hexahydroxydiphenoylarabinose Isolated from fruits of Psidium guajava (guava). 3,4-Hexahydroxydiphenoylarabinose is found in fruits. Arabinopyranose cyclic 3,4-(4,4',5,5',6,6'-hexahydroxydiphenate), 8CI C19H16O13 452.3225 452.059090598 3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione 3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione 19833-16-0 OC1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O InChI=1S/C19H16O13/c20-6-1-4-9(13(24)11(6)22)10-5(2-7(21)12(23)14(10)25)18(28)32-16-8(31-17(4)27)3-30-19(29)15(16)26/h1-2,8,15-16,19-26,29H,3H2 ZKBLUASIGJJVPP-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 Carboxylic acid esters Dicarboxylic acids and derivatives Gallic acid and derivatives Hemiacetals Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenoid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gallic acid or derivatives Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Lactone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol logp 0.70 ALOGPS logs -1.78 ALOGPS solubility 7.53e+00 g/l ALOGPS melting_point Mp 230-235° dec. logp 0.14 ChemAxon pka_strongest_acidic 7.5 ChemAxon pka_strongest_basic -4 ChemAxon iupac 3,4,5,13,14,20,21,22-octahydroxy-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione ChemAxon average_mass 452.3225 ChemAxon mono_mass 452.059090598 ChemAxon smiles OC1OCC2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1O ChemAxon formula C19H16O13 ChemAxon inchi InChI=1S/C19H16O13/c20-6-1-4-9(13(24)11(6)22)10-5(2-7(21)12(23)14(10)25)18(28)32-16-8(31-17(4)27)3-30-19(29)15(16)26/h1-2,8,15-16,19-26,29H,3H2 ChemAxon inchikey ZKBLUASIGJJVPP-UHFFFAOYSA-N ChemAxon polar_surface_area 223.67 ChemAxon refractivity 100.57 ChemAxon polarizability 39.67 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26354 Specdb::CMs 43716 Specdb::CMs 151365 Specdb::MsMs 84210 Specdb::MsMs 84211 Specdb::MsMs 84212 Specdb::MsMs 145995 Specdb::MsMs 145996 Specdb::MsMs 145997 Specdb::MsMs 3054707 Specdb::MsMs 3054708 Specdb::MsMs 3054709 Specdb::MsMs 3115968 Specdb::MsMs 3115969 Specdb::MsMs 3115970 Specdb::NmrOneD 124498 Specdb::NmrOneD 124499 Specdb::NmrOneD 124500 Specdb::NmrOneD 124501 Specdb::NmrOneD 124502 Specdb::NmrOneD 124503 Specdb::NmrOneD 124504 Specdb::NmrOneD 124505 Specdb::NmrOneD 124506 Specdb::NmrOneD 124507 Specdb::NmrOneD 124508 Specdb::NmrOneD 124509 Specdb::NmrOneD 124510 Specdb::NmrOneD 124511 Specdb::NmrOneD 124512 Specdb::NmrOneD 124513 Specdb::NmrOneD 124514 Specdb::NmrOneD 124515 Specdb::NmrOneD 124516 Specdb::NmrOneD 124517 HMDB34113 #<Reference:0x000055ce3058daa0> Fruits Unknown generic