1.0 2010-04-08 22:05:07 UTC 2019-11-26 02:56:40 UTC FDB001797 Cichorioside D Cichorioside d is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside d can be found in endive, which makes cichorioside d a potential biomarker for the consumption of this food product. (-)-Cichorioside D C27H38O13 570.5828 570.231241302 (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 1086489-66-8 C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(COC1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=CC3=O InChI=1S/C27H38O13/c1-9-4-5-13-10(2)25(35)40-24(13)17-12(6-14(28)16(9)17)7-36-27-23(34)21(32)19(30)15(39-27)8-37-26-22(33)20(31)18(29)11(3)38-26/h6,10-11,13,15,17-24,26-27,29-34H,4-5,7-8H2,1-3H3/t10-,11-,13-,15+,17-,18-,19+,20+,21-,22+,23+,24-,26+,27?/m0/s1 AIDJHLWRZXMPHP-RSKPTRBOSA-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 Disaccharides Gamma butyrolactones Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Disaccharide Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Secondary alcohol Tetrahydrofuran logp -0.78 ALOGPS logs -2.08 ALOGPS solubility 4.70e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione ChemAxon average_mass 570.5828 ChemAxon mono_mass 570.231241302 ChemAxon smiles C[C@H]1[C@@H]2CCC(C)=C3[C@@H]([C@H]2OC1=O)C(COC1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=CC3=O ChemAxon formula C27H38O13 ChemAxon inchi InChI=1S/C27H38O13/c1-9-4-5-13-10(2)25(35)40-24(13)17-12(6-14(28)16(9)17)7-36-27-23(34)21(32)19(30)15(39-27)8-37-26-22(33)20(31)18(29)11(3)38-26/h6,10-11,13,15,17-24,26-27,29-34H,4-5,7-8H2,1-3H3/t10-,11-,13-,15+,17-,18-,19+,20+,21-,22+,23+,24-,26+,27?/m0/s1 ChemAxon inchikey AIDJHLWRZXMPHP-RSKPTRBOSA-N ChemAxon polar_surface_area 201.67 ChemAxon refractivity 133.77 ChemAxon polarizability 57.41 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67473 Specdb::MsMs 67474 Specdb::MsMs 67475 Specdb::MsMs 125304 Specdb::MsMs 125305 Specdb::MsMs 125306 Specdb::MsMs 3598519 Specdb::MsMs 3598520 Specdb::MsMs 3598521 Specdb::MsMs 3598522 Specdb::MsMs 3598523 Specdb::MsMs 3598524 Endive Type 1 specific Cichorium endivia 114280