1.0 2010-04-08 22:13:59 UTC 2019-11-26 03:16:49 UTC FDB018862 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside Isolated from Psidium guajava (guava). 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside is found in fruits. 3,4,5-Trimethoxyphenyl 2,6-digalloylglucoside C29H30O17 650.5383 650.148299534 [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 125288-23-5 COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3 HGBGRHUFMIOHAP-UHFFFAOYSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Dicarboxylic acids and derivatives Galloyl esters Hydrocarbon derivatives Methoxybenzenes Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Pyrogallols and derivatives Secondary alcohols m-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1,2-diol 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenetriol Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Gallic acid or derivatives Galloyl ester Hydrocarbon derivative M-hydroxybenzoic acid ester Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyrogallol derivative Secondary alcohol logp 2.48 ALOGPS logs -3.16 ALOGPS solubility 4.52e-01 g/l ALOGPS melting_point Mp 269-271° logp 2.1 ChemAxon pka_strongest_acidic 7.8 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 650.5383 ChemAxon mono_mass 650.148299534 ChemAxon smiles COC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(OC)=C1OC ChemAxon formula C29H30O17 ChemAxon inchi InChI=1S/C29H30O17/c1-40-18-8-13(9-19(41-2)25(18)42-3)44-29-26(46-28(39)12-6-16(32)22(35)17(33)7-12)24(37)23(36)20(45-29)10-43-27(38)11-4-14(30)21(34)15(31)5-11/h4-9,20,23-24,26,29-37H,10H2,1-3H3 ChemAxon inchikey HGBGRHUFMIOHAP-UHFFFAOYSA-N ChemAxon polar_surface_area 260.59 ChemAxon refractivity 151.1 ChemAxon polarizability 61.15 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7466 Specdb::MsMs 7467 Specdb::MsMs 7468 Specdb::MsMs 14138 Specdb::MsMs 14139 Specdb::MsMs 14140 Specdb::MsMs 3052559 Specdb::MsMs 3052560 Specdb::MsMs 3052561 Specdb::MsMs 3114014 Specdb::MsMs 3114015 Specdb::MsMs 3114016 Specdb::CMs 12390 Specdb::CMs 643334 Specdb::CMs 643335 Specdb::CMs 643336 Specdb::CMs 643337 Specdb::CMs 643338 Specdb::CMs 643339 Specdb::CMs 643340 Specdb::CMs 643341 Specdb::CMs 643342 Specdb::CMs 643343 Specdb::CMs 643344 Specdb::CMs 643345 Specdb::CMs 643346 Specdb::CMs 643347 Specdb::CMs 643348 Specdb::CMs 643349 Specdb::CMs 643350 Specdb::CMs 643351 Specdb::CMs 643352 Specdb::CMs 643353 Specdb::CMs 643354 Specdb::CMs 643355 Specdb::CMs 643356 Specdb::CMs 643357 HMDB39312 #<Reference:0x000055ce32479cc0> Fruits Unknown generic