1.0 2010-04-08 22:14:01 UTC 2019-11-26 03:16:54 UTC FDB018927 1,2',5-Tri-O-galloylhamamelofuranose Isolated from the bark of Castanea crenata (Japanese chestnut). 1,2',5-Tri-O-galloylhamamelofuranose is found in nuts. 1,2',5-Tri-O-galloylhamamelofuranose C27H24O18 636.4687 636.096263964 [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 90275-99-3 OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(41,8-43-24(39)10-3-14(30)20(35)15(31)4-10)26(44-18)45-25(40)11-5-16(32)21(36)17(33)6-11/h1-6,18,22,26,28-37,41H,7-8H2 LSTGMXWAKWGYPI-UHFFFAOYSA-N belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Galloyl esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic heteromonocyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pentoses Pyrogallols and derivatives Secondary alcohols Tertiary alcohols Tetrahydrofurans Tricarboxylic acids and derivatives m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenetriol Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Galloyl ester Hydrocarbon derivative M-hydroxybenzoic acid ester Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Pentose monosaccharide Phenol Polyol Pyrogallol derivative Secondary alcohol Tertiary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives logp 1.71 ALOGPS logs -3.20 ALOGPS solubility 4.02e-01 g/l ALOGPS melting_point Mp 230° logp 1.69 ChemAxon pka_strongest_acidic 7.63 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 636.4687 ChemAxon mono_mass 636.096263964 ChemAxon smiles OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C27H24O18 ChemAxon inchi InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(38)42-7-18-22(37)27(41,8-43-24(39)10-3-14(30)20(35)15(31)4-10)26(44-18)45-25(40)11-5-16(32)21(36)17(33)6-11/h1-6,18,22,26,28-37,41H,7-8H2 ChemAxon inchikey LSTGMXWAKWGYPI-UHFFFAOYSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 143.44 ChemAxon polarizability 58.67 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24680 Specdb::CMs 595115 Specdb::CMs 595116 Specdb::CMs 595117 Specdb::CMs 595118 Specdb::CMs 595119 Specdb::CMs 595120 Specdb::CMs 595121 Specdb::CMs 595122 Specdb::CMs 595123 Specdb::CMs 595124 Specdb::CMs 595125 Specdb::CMs 595126 Specdb::CMs 595127 Specdb::CMs 595128 Specdb::CMs 595129 Specdb::CMs 595130 Specdb::CMs 595131 Specdb::CMs 595132 Specdb::CMs 595133 Specdb::CMs 595134 Specdb::CMs 595135 Specdb::CMs 595136 Specdb::CMs 595137 Specdb::CMs 595138 Specdb::MsMs 74244 Specdb::MsMs 74245 Specdb::MsMs 74246 Specdb::MsMs 133578 Specdb::MsMs 133579 Specdb::MsMs 133580 Specdb::MsMs 2354500 Specdb::MsMs 2354501 Specdb::MsMs 2354502 Specdb::MsMs 2607642 Specdb::MsMs 2607643 Specdb::MsMs 2607644 HMDB39368 #<Reference:0x000055ce3076c790> Nuts Unknown generic