1.0 2010-04-08 22:14:01 UTC 2019-11-26 03:16:54 UTC FDB018930 1,2',3,5-Tetra-O-galloylhamamelofuranose Isolated from the bark of Castanea crenata (Japanese chestnut). 1,2',3,5-Tetra-O-galloylhamamelofuranose is found in nuts. 1,2',3,5-Tetra-O-galloylhamamelofuranose C34H28O22 788.5729 788.10722258 [4-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate [4-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 90276-00-9 OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2 ROGCBAYDUGZLLG-UHFFFAOYSA-N belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Tetracarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carboxylic acid esters Galloyl esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Pentoses Polyols Pyrogallols and derivatives Tertiary alcohols Tetrahydrofurans 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 or derivatives Benzoyl Carboxylic acid ester Gallic acid or derivatives Galloyl ester Hydrocarbon derivative M-hydroxybenzoic acid ester Monocyclic benzene moiety 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 Tetracarboxylic acid or derivatives Tetrahydrofuran logp 2.42 ALOGPS logs -3.50 ALOGPS solubility 2.51e-01 g/l ALOGPS melting_point Mp 290° logp 3.27 ChemAxon pka_strongest_acidic 7.52 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [4-hydroxy-3,5-bis(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 788.5729 ChemAxon mono_mass 788.10722258 ChemAxon smiles OC1=CC(=CC(O)=C1O)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C34H28O22 ChemAxon inchi InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2 ChemAxon inchikey ROGCBAYDUGZLLG-UHFFFAOYSA-N ChemAxon polar_surface_area 377.42 ChemAxon refractivity 179.2 ChemAxon polarizability 72.3 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 18 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 69403 Specdb::CMs 786673 Specdb::CMs 786674 Specdb::CMs 786675 Specdb::CMs 786676 Specdb::CMs 786677 Specdb::CMs 786678 Specdb::CMs 786679 Specdb::CMs 786680 Specdb::CMs 786681 Specdb::MsMs 7232 Specdb::MsMs 7233 Specdb::MsMs 7234 Specdb::MsMs 13904 Specdb::MsMs 13905 Specdb::MsMs 13906 Specdb::MsMs 2367937 Specdb::MsMs 2367938 Specdb::MsMs 2367939 Specdb::MsMs 2567420 Specdb::MsMs 2567421 Specdb::MsMs 2567422 HMDB39371 #<Reference:0x000055ce32600508> Nuts Unknown generic