1.0 2010-04-08 22:13:57 UTC 2019-11-26 03:16:43 UTC FDB018808 Isochesnatin Isolated from the leaf of Castanea mollissima (Chinese chestnut). Isochesnatin is found in nuts. C27H26O18 638.4845 638.111914028 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid 115356-00-8 OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C=C2O)C(O)C(O)C1O InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40) FQQGWAGNNCHGAN-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 heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoic acids Benzoyl derivatives Benzyloxycarbonyls Carboxylic acid esters Carboxylic acids Catechols Diarylethers Dicarboxylic acids and derivatives Diphenylethers Gallic acids Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyrogallols and derivatives Resorcinols Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid Benzoic acid or derivatives Benzoyl Benzyloxycarbonyl Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Diaryl ether Dicarboxylic acid or derivatives Dihydroxybenzoic acid Diphenylether Ether Gallic acid Gallic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydrolyzable tannin Hydroxybenzoic acid M-hydroxybenzoic acid ester Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyrogallol derivative Resorcinol Secondary alcohol logp 1.24 ALOGPS logs -3.06 ALOGPS solubility 5.62e-01 g/l ALOGPS logp 0.16 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 2-(5-{[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methoxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoic acid ChemAxon average_mass 638.4845 ChemAxon mono_mass 638.111914028 ChemAxon smiles OCC1OC(OC2=C(O)C=C(COC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C=C2O)C(O)C(O)C1O ChemAxon formula C27H26O18 ChemAxon inchi InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40) ChemAxon inchikey FQQGWAGNNCHGAN-UHFFFAOYSA-N ChemAxon polar_surface_area 313.82 ChemAxon refractivity 144.18 ChemAxon polarizability 58.7 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 16 ChemAxon donor_count 12 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95532 Specdb::MsMs 95533 Specdb::MsMs 95534 Specdb::MsMs 159810 Specdb::MsMs 159811 Specdb::MsMs 159812 Specdb::MsMs 2815741 Specdb::MsMs 2815742 Specdb::MsMs 2815743 Specdb::MsMs 2893808 Specdb::MsMs 2893809 Specdb::MsMs 2893810 Specdb::CMs 20864 Specdb::CMs 596499 Specdb::CMs 596500 Specdb::CMs 596501 Specdb::CMs 596502 Specdb::CMs 596503 Specdb::CMs 596504 Specdb::CMs 596505 Specdb::CMs 596506 Specdb::CMs 596507 Specdb::CMs 596508 Specdb::CMs 596509 Specdb::CMs 596510 Specdb::CMs 596511 Specdb::CMs 596512 Specdb::CMs 596513 Specdb::CMs 596514 Specdb::CMs 596515 Specdb::CMs 596516 Specdb::CMs 596517 Specdb::CMs 596518 Specdb::CMs 596519 Specdb::CMs 596520 Specdb::CMs 596521 Specdb::CMs 596522 HMDB39266 #<Reference:0x000055ce2ea0e1f8> Nuts Unknown generic