1.0 2020-03-10 17:03:23 UTC 2020-04-22 18:56:54 UTC BMDB0096233 BMDB96233 alpha-CEHC glucuronide a-CEHC glucuronide Α-cehc glucuronide α-Carboxyethyl hydrochroman glucuronide alpha-Carboxyethyl hydrochroman glucuronide C22H30O10 454.472 454.183897166 (2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid 477200-36-5 CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1 MWDYOFPRWKTECC-XOIOWARXSA-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. Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic glycosides 1-benzopyrans Acetals Alkyl aryl ethers Benzenoids 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 Polyols Pyrans Secondary alcohols 1-benzopyran 1-o-glucuronide Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane Dicarboxylic acid or derivatives Ether Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Secondary alcohol Aromatic heteropolycyclic compounds logp 1.03 ALOGPS logs -2.67 ALOGPS logp 1.93 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 454.472 ChemAxon mono_mass 454.183897166 ChemAxon smiles CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C ChemAxon formula C22H30O10 ChemAxon inchi InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1 ChemAxon inchikey MWDYOFPRWKTECC-XOIOWARXSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 109.4 ChemAxon polarizability 46.51 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 136061 Specdb::CMs 143795 Specdb::MsMs 1227004 Specdb::MsMs 1227005 Specdb::MsMs 1227006 Specdb::MsMs 1342600 Specdb::MsMs 1342601 Specdb::MsMs 1342602 Specdb::MsMs 2473823 Specdb::MsMs 2473824 Specdb::MsMs 2473825 Specdb::MsMs 2491322 Specdb::MsMs 2491323 Specdb::MsMs 2491324 FDB111738 103884210 134819285 188432