1.0 2010-04-08 22:14:01 UTC 2019-11-26 03:16:54 UTC FDB018929 3-O-Galloylhamamelitannin Isolated from Castanea crenata (Japanese chestnut), Sanguisorba officinalis (burnet bloodwort). 3-O-Galloylhamamelitannin is found in tea, herbs and spices, and nuts. 2',3,5-Tri-O-galloylhamamelofuranose 3-O-Galloylhamamelitannin C27H24O18 636.4687 636.096263964 [4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate [4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 86588-94-5 OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(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(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2 KCQFLGUEZXYOER-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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Benzoyl derivatives Carboxylic acid esters Hemiacetals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pentoses Polyols Pyrogallols and derivatives Tertiary alcohols Tetrahydrofurans 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 heteromonocyclic compound Benzenetriol Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Galloyl ester Hemiacetal 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 Tertiary alcohol Tetrahydrofuran Tricarboxylic acid or derivatives logp 1.70 ALOGPS logs -3.20 ALOGPS solubility 3.97e-01 g/l ALOGPS melting_point Mp 209-210° logp 1.69 ChemAxon pka_strongest_acidic 7.64 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [4,5-dihydroxy-3-(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 OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(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(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2 ChemAxon inchikey KCQFLGUEZXYOER-UHFFFAOYSA-N ChemAxon polar_surface_area 310.66 ChemAxon refractivity 143.44 ChemAxon polarizability 58.98 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 15 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7274 Specdb::MsMs 7275 Specdb::MsMs 7276 Specdb::MsMs 13946 Specdb::MsMs 13947 Specdb::MsMs 13948 Specdb::MsMs 3058858 Specdb::MsMs 3058859 Specdb::MsMs 3058860 Specdb::MsMs 3108268 Specdb::MsMs 3108269 Specdb::MsMs 3108270 Specdb::CMs 20605 Specdb::CMs 595425 Specdb::CMs 595426 Specdb::CMs 595427 Specdb::CMs 595428 Specdb::CMs 595429 Specdb::CMs 595430 Specdb::CMs 595431 Specdb::CMs 595432 Specdb::CMs 595433 Specdb::CMs 595434 Specdb::CMs 595435 Specdb::CMs 595436 Specdb::CMs 595437 Specdb::CMs 595438 Specdb::CMs 595439 Specdb::CMs 595440 Specdb::CMs 595441 Specdb::CMs 595442 Specdb::CMs 595443 Specdb::CMs 595444 Specdb::CMs 595445 Specdb::CMs 595446 Specdb::CMs 595447 Specdb::CMs 595448 HMDB39370 #<Reference:0x000055ce322cb680> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Nuts Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442