1.0 2010-04-08 22:14:19 UTC 2019-11-26 03:17:26 UTC FDB019389 Pterocaryanin B Constituent of Castanea mollissima (Chinese chestnut). Pterocaryanin B is found in nuts. 5,5-dnads Pterocaryanin B C27H22O18 634.4528 634.0806139 3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-14-yl 3,4,5-trihydroxybenzoate 3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-14-yl 3,4,5-trihydroxybenzoate 115356-04-2 OCC1OC(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2 XFEDUHVHOZXTGB-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 Benzoyl derivatives Carboxylic acid esters Galloyl esters Hemiacetals Hydrocarbon derivatives Lactones Monosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrogallols and derivatives Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hemiacetal Hydrocarbon derivative Hydrolyzable tannin Lactone M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Primary alcohol Pyrogallol derivative Tricarboxylic acid or derivatives logp 1.70 ALOGPS logs -2.25 ALOGPS solubility 3.58e+00 g/l ALOGPS logp 1.1 ChemAxon pka_strongest_acidic 7.41 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 3,4,5,11,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2(7),3,5,18,20-hexaen-14-yl 3,4,5-trihydroxybenzoate ChemAxon average_mass 634.4528 ChemAxon mono_mass 634.0806139 ChemAxon smiles OCC1OC(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C27H22O18 ChemAxon inchi InChI=1S/C27H22O18/c28-5-13-21(43-24(38)6-1-9(29)16(33)10(30)2-6)22-23(27(41)42-13)45-26(40)8-4-12(32)18(35)20(37)15(8)14-7(25(39)44-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-37,41H,5H2 ChemAxon inchikey XFEDUHVHOZXTGB-UHFFFAOYSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 142.3 ChemAxon polarizability 56.46 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9886 Specdb::CMs 590560 Specdb::CMs 590561 Specdb::CMs 590562 Specdb::CMs 590563 Specdb::CMs 590564 Specdb::CMs 590565 Specdb::CMs 590566 Specdb::CMs 590567 Specdb::CMs 590568 Specdb::CMs 590569 Specdb::CMs 590570 Specdb::CMs 590571 Specdb::CMs 590572 Specdb::CMs 590573 Specdb::CMs 590574 Specdb::CMs 590575 Specdb::CMs 590576 Specdb::CMs 590577 Specdb::CMs 590578 Specdb::CMs 590579 Specdb::CMs 590580 Specdb::CMs 590581 Specdb::CMs 590582 Specdb::CMs 590583 Specdb::MsMs 106761 Specdb::MsMs 106762 Specdb::MsMs 106763 Specdb::MsMs 173589 Specdb::MsMs 173590 Specdb::MsMs 173591 Specdb::MsMs 2740981 Specdb::MsMs 2740982 Specdb::MsMs 2740983 Specdb::MsMs 2938482 Specdb::MsMs 2938483 Specdb::MsMs 2938484 HMDB39743 #<Reference:0x000055ce32077e88> Nuts Unknown generic