1.0 2019-10-15 22:56:59 UTC 2019-10-15 22:57:00 UTC FDB093663 5-(4’-hydroxyphenyl)-γ-valerolactone 4'-glucuronide C17H20O9 368.338 368.110732224 (2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid (2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid [H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1 InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1 FTDMUGVYLIJMHW-JLBGVFTDSA-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 Acetals Alkyl glycosides Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acyl glycosides of mono- and disaccharides Gamma butyrolactones Hydrocarbon derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Polyols Pyrans Secondary alcohols Tetrahydrofurans 1-o-glucuronide Acetal Alcohol Alkyl glycoside Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Gamma butyrolactone Glucuronic acid or derivatives Hydrocarbon derivative Hydroxy acid Lactone Monocyclic benzene moiety Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Pyran Secondary alcohol Tetrahydrofuran logp -0.29 ALOGPS logs -1.86 ALOGPS solubility 5.04e+00 g/l ALOGPS logp -0.029 ChemAxon pka_strongest_acidic 3.25 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,4S,6S)-3,4,5-trihydroxy-6-{4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid ChemAxon average_mass 368.338 ChemAxon mono_mass 368.110732224 ChemAxon smiles [H]C1(CC2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)C([H])(O)[C@]([H])(O)C3([H])O)C=C2)CCC(=O)O1 ChemAxon formula C17H20O9 ChemAxon inchi InChI=1S/C17H20O9/c18-11-6-5-10(24-11)7-8-1-3-9(4-2-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-4,10,12-15,17,19-21H,5-7H2,(H,22,23)/t10?,12-,13?,14?,15-,17+/m0/s1 ChemAxon inchikey FTDMUGVYLIJMHW-JLBGVFTDSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 83.34 ChemAxon polarizability 35.28 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 2372007 Specdb::MsMs 2372008 Specdb::MsMs 2372009 Specdb::MsMs 2563245 Specdb::MsMs 2563246 Specdb::MsMs 2563247 Specdb::CMs 132883 Specdb::CMs 140617 Specdb::NmrOneD 73972 Specdb::NmrOneD 73973 Specdb::NmrOneD 73974 Specdb::NmrOneD 73975 Specdb::NmrOneD 73976 Specdb::NmrOneD 73977 Specdb::NmrOneD 73978 Specdb::NmrOneD 73979 Specdb::NmrOneD 73980 Specdb::NmrOneD 73981 Specdb::NmrOneD 73982 Specdb::NmrOneD 73983 Specdb::NmrOneD 73984 Specdb::NmrOneD 73985 Specdb::NmrOneD 73986 Specdb::NmrOneD 73987 Specdb::NmrOneD 73988 Specdb::NmrOneD 73989 Specdb::NmrOneD 73990 Specdb::NmrOneD 73991 FOBI:08710