1.0 2010-04-08 22:09:34 UTC 2019-11-26 03:04:47 UTC FDB011297 Guavin B Ellagitanin constituent of Psidium guajava (guava). Guavin B is found in fruits and guava. C33H26O17 694.5493 694.116999406 13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione 13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione 94530-90-2 OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1 InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2 RPZNIDVYYGUDPA-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 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Aryl-phenylketones Benzophenones Benzoyl derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Diphenylmethanes Gallic acid and derivatives Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Resorcinols Secondary alcohols Vinylogous acids 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Aryl ketone Aryl-phenylketone Benzenoid Benzophenone Benzoyl Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Diphenylmethane Gallic acid or derivatives Hydrocarbon derivative Hydrolyzable tannin Ketone Lactone Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Resorcinol Secondary alcohol Vinylogous acid logp 2.84 ALOGPS logs -2.91 ALOGPS solubility 8.55e-01 g/l ALOGPS logp 4 ChemAxon pka_strongest_acidic 7.35 ChemAxon pka_strongest_basic -5.7 ChemAxon iupac 13-(4-benzoyl-3,5-dihydroxyphenoxy)-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione ChemAxon average_mass 694.5493 ChemAxon mono_mass 694.116999406 ChemAxon smiles OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OCC2OC1OC1=CC(O)=C(C(=O)C2=CC=CC=C2)C(O)=C1 ChemAxon formula C33H26O17 ChemAxon inchi InChI=1S/C33H26O17/c34-15-6-12(7-16(35)22(15)23(38)11-4-2-1-3-5-11)48-33-29(44)28(43)30-19(49-33)10-47-31(45)13-8-17(36)24(39)26(41)20(13)21-14(32(46)50-30)9-18(37)25(40)27(21)42/h1-9,19,28-30,33-37,39-44H,10H2 ChemAxon inchikey RPZNIDVYYGUDPA-UHFFFAOYSA-N ChemAxon polar_surface_area 290.43 ChemAxon refractivity 165.33 ChemAxon polarizability 64 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12653 Specdb::CMs 740910 Specdb::CMs 740911 Specdb::CMs 740912 Specdb::CMs 740913 Specdb::CMs 740914 Specdb::CMs 740915 Specdb::CMs 740916 Specdb::CMs 740917 Specdb::CMs 740918 Specdb::CMs 740919 Specdb::CMs 740920 Specdb::CMs 740921 Specdb::CMs 740922 Specdb::CMs 740923 Specdb::CMs 740924 Specdb::CMs 740925 Specdb::CMs 740926 Specdb::CMs 740927 Specdb::CMs 740928 Specdb::CMs 740929 Specdb::CMs 740930 Specdb::CMs 740931 Specdb::CMs 740932 Specdb::CMs 740933 Specdb::MsMs 58731 Specdb::MsMs 58732 Specdb::MsMs 58733 Specdb::MsMs 114729 Specdb::MsMs 114730 Specdb::MsMs 114731 Specdb::MsMs 2469583 Specdb::MsMs 2469584 Specdb::MsMs 2469585 Specdb::MsMs 2492144 Specdb::MsMs 2492145 Specdb::MsMs 2492146 HMDB33274 #<Reference:0x000055ce318f3400> Fruits Unknown generic Guava Type 1 specific Psidium guajava 120290