1.0 2010-04-08 22:05:07 UTC 2019-11-26 02:56:40 UTC FDB001799 Cichorioside G Cichorioside g is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Cichorioside g is soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside g can be found in endive, which makes cichorioside g a potential biomarker for the consumption of this food product. (-)-Cichorioside G C21H28O10 440.441 440.168247116 (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 1086489-75-9 [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@H](CC(C)=C1C(=O)C=C(CO)[C@]21[H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C21H28O10/c1-7-3-11(29-21-18(27)17(26)16(25)12(6-23)30-21)14-8(2)20(28)31-19(14)15-9(5-22)4-10(24)13(7)15/h4,8,11-12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,11-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 NUAIXFCSBZGUAF-PNSMZNPGSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteropolycyclic compounds Acetals Carboxylic acid esters Gamma butyrolactones Hexoses Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hexose monosaccharide Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp -0.97 ALOGPS logs -1.55 ALOGPS solubility 1.23e+01 g/l ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione ChemAxon average_mass 440.441 ChemAxon mono_mass 440.168247116 ChemAxon smiles [H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@H](CC(C)=C1C(=O)C=C(CO)[C@]21[H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C21H28O10 ChemAxon inchi InChI=1S/C21H28O10/c1-7-3-11(29-21-18(27)17(26)16(25)12(6-23)30-21)14-8(2)20(28)31-19(14)15-9(5-22)4-10(24)13(7)15/h4,8,11-12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,11-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1 ChemAxon inchikey NUAIXFCSBZGUAF-PNSMZNPGSA-N ChemAxon polar_surface_area 162.98 ChemAxon refractivity 104.48 ChemAxon polarizability 43.39 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90042 Specdb::MsMs 90043 Specdb::MsMs 90044 Specdb::MsMs 153108 Specdb::MsMs 153109 Specdb::MsMs 153110 Specdb::MsMs 3598531 Specdb::MsMs 3598532 Specdb::MsMs 3598533 Specdb::MsMs 3598534 Specdb::MsMs 3598535 Specdb::MsMs 3598536 Endive Type 1 specific Cichorium endivia 114280