1.0 2019-10-15 19:53:38 UTC 2019-10-15 19:53:38 UTC FDB093604 3-(3-Hydroxyphenyl)propionic acid glucuronide C15H18O9 342.3 342.09508216 (2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=CC=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 YFLHDBYZUJBQGB-DKBOKBLXSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenoxy compounds Phenylpropanoic acids Polyols Pyrans Secondary alcohols 1-o-glucuronide 3-phenylpropanoic-acid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid 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 logp -0.21 ALOGPS logs -1.76 ALOGPS solubility 5.92e+00 g/l ALOGPS logp -0.2 ChemAxon pka_strongest_acidic 3.21 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 342.3 ChemAxon mono_mass 342.09508216 ChemAxon smiles [H][C@@]1(OC2=CC=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C15H18O9 ChemAxon inchi InChI=1S/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey YFLHDBYZUJBQGB-DKBOKBLXSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 75.96 ChemAxon polarizability 32.14 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 136530 Specdb::CMs 144264 Specdb::NmrOneD 73012 Specdb::NmrOneD 73013 Specdb::NmrOneD 73014 Specdb::NmrOneD 73015 Specdb::NmrOneD 73016 Specdb::NmrOneD 73017 Specdb::NmrOneD 73018 Specdb::NmrOneD 73019 Specdb::NmrOneD 73020 Specdb::NmrOneD 73021 Specdb::NmrOneD 73022 Specdb::NmrOneD 73023 Specdb::NmrOneD 73024 Specdb::NmrOneD 73025 Specdb::NmrOneD 73026 Specdb::NmrOneD 73027 Specdb::NmrOneD 73028 Specdb::NmrOneD 73029 Specdb::NmrOneD 73030 Specdb::NmrOneD 73031 Specdb::MsMs 2802211 Specdb::MsMs 2802212 Specdb::MsMs 2802213 Specdb::MsMs 2880092 Specdb::MsMs 2880093 Specdb::MsMs 2880094 FOBI:08679