1.0 2010-04-08 22:05:06 UTC 2019-11-26 02:56:39 UTC FDB001756 Crepidiaside B Crepidiaside b 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. Crepidiaside b is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Crepidiaside b can be found in chicory and endive, which makes crepidiaside b a potential biomarker for the consumption of these food products. C21H28O9 424.4416 424.173332494 (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione 101921-35-1 [H][C@@]12CCC(C)=C3C(=O)C=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1 BUHZTPLXMFRPCK-CKCUUXPSSA-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 -0.34 ALOGPS logs -2.01 ALOGPS solubility 4.18e+00 g/l ALOGPS logp -0.59 ChemAxon pka_strongest_acidic 12.19 ChemAxon pka_strongest_basic -3 ChemAxon iupac (3S,3aS,9aS,9bS)-3,6-dimethyl-9-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione ChemAxon average_mass 424.4416 ChemAxon mono_mass 424.173332494 ChemAxon smiles [H][C@@]12CCC(C)=C3C(=O)C=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C ChemAxon formula C21H28O9 ChemAxon inchi InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1 ChemAxon inchikey BUHZTPLXMFRPCK-CKCUUXPSSA-N ChemAxon polar_surface_area 142.75 ChemAxon refractivity 102.9 ChemAxon polarizability 43.05 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102480 Specdb::MsMs 102481 Specdb::MsMs 102482 Specdb::MsMs 168294 Specdb::MsMs 168295 Specdb::MsMs 168296 Specdb::MsMs 3598357 Specdb::MsMs 3598358 Specdb::MsMs 3598359 Specdb::MsMs 3598360 Specdb::MsMs 3598361 Specdb::MsMs 3598362 Chicory Type 1 specific Cichorium intybus 13427 Endive Type 1 specific Cichorium endivia 114280