1.0 2010-04-08 22:05:07 UTC 2019-11-26 02:56:40 UTC FDB001802 Cichorioside J Cichorioside j is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside j can be found in endive, which makes cichorioside j a potential biomarker for the consumption of this food product. (-)-Cichorioside J C22H28O10 452.4517 452.168247116 (1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,14-dioxatetracyclo[6.5.2.0¹,⁵.0⁹,¹³]pentadeca-4,6-dien-3-one (1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,14-dioxatetracyclo[6.5.2.0¹,⁵.0⁹,¹³]pentadeca-4,6-dien-3-one 1086489-84-0 [H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(O)CO3 InChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1 PIBJAPSKIWUIOI-ZBVAOOHKSA-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 Butenolides Carbonyl compounds Enoate esters Hexoses Hydrocarbon derivatives Ketals Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols 2-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Hexose monosaccharide Hydrocarbon derivative Ketal Lactone Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol logp -1.03 ALOGPS logs -1.89 ALOGPS solubility 5.89e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 12.18 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,14-dioxatetracyclo[6.5.2.0¹,⁵.0⁹,¹³]pentadeca-4,6-dien-3-one ChemAxon average_mass 452.4517 ChemAxon mono_mass 452.168247116 ChemAxon smiles [H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(O)CO3 ChemAxon formula C22H28O10 ChemAxon inchi InChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1 ChemAxon inchikey PIBJAPSKIWUIOI-ZBVAOOHKSA-N ChemAxon polar_surface_area 155.14 ChemAxon refractivity 108.07 ChemAxon polarizability 44.18 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 110139 Specdb::MsMs 110140 Specdb::MsMs 110141 Specdb::MsMs 177744 Specdb::MsMs 177745 Specdb::MsMs 177746 Specdb::MsMs 3598549 Specdb::MsMs 3598550 Specdb::MsMs 3598551 Specdb::MsMs 3598552 Specdb::MsMs 3598553 Specdb::MsMs 3598554 106061 Endive Type 1 specific Cichorium endivia 114280