1.0 2019-10-16 14:28:57 UTC 2019-10-16 14:28:57 UTC FDB093719 Homovanillic acid 4-glucuronide C15H18O10 358.299 358.08999678 (2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid [H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 CXBMXYMXMRBMJY-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 Alkyl aryl ethers Anisoles Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives Methoxybenzenes O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteromonocyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Methoxybenzene 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 -0.63 ALOGPS logs -1.74 ALOGPS solubility 6.51e+00 g/l ALOGPS logp -0.8 ChemAxon pka_strongest_acidic 2.98 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-[4-(carboxymethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 358.299 ChemAxon mono_mass 358.08999678 ChemAxon smiles [H][C@@]1(OC2=C(OC)C=C(CC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C15H18O10 ChemAxon inchi InChI=1S/C15H18O10/c1-23-8-4-6(5-9(16)17)2-3-7(8)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,10-13,15,18-20H,5H2,1H3,(H,16,17)(H,21,22)/t10-,11-,12+,13-,15+/m0/s1 ChemAxon inchikey CXBMXYMXMRBMJY-DKBOKBLXSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 77.82 ChemAxon polarizability 32.96 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 158224 Specdb::MsMs 241486 Specdb::MsMs 241487 Specdb::MsMs 241488 Specdb::MsMs 243541 Specdb::MsMs 243542 Specdb::MsMs 243543 Specdb::MsMs 2775878 Specdb::MsMs 2775879 Specdb::MsMs 2775880 Specdb::MsMs 2905932 Specdb::MsMs 2905933 Specdb::MsMs 2905934 Specdb::NmrOneD 75092 Specdb::NmrOneD 75093 Specdb::NmrOneD 75094 Specdb::NmrOneD 75095 Specdb::NmrOneD 75096 Specdb::NmrOneD 75097 Specdb::NmrOneD 75098 Specdb::NmrOneD 75099 Specdb::NmrOneD 75100 Specdb::NmrOneD 75101 Specdb::NmrOneD 75102 Specdb::NmrOneD 75103 Specdb::NmrOneD 75104 Specdb::NmrOneD 75105 Specdb::NmrOneD 75106 Specdb::NmrOneD 75107 Specdb::NmrOneD 75108 Specdb::NmrOneD 75109 Specdb::NmrOneD 75110 Specdb::NmrOneD 75111 FOBI:030381