1.0 2010-04-08 22:05:07 UTC 2019-11-26 02:56:40 UTC FDB001806 Cichorioside N Cichorioside n is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside n can be found in endive, which makes cichorioside n a potential biomarker for the consumption of this food product. (+)-Cichorioside N C22H34O8 426.5006 426.225368064 (1S,3aR,4R,5S,7S,7aR)-5-ethenyl-7-hydroxy-1,5-dimethyl-4-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]-octahydro-1H-inden-2-one (1S,3aR,4R,5S,7S,7aR)-5-ethenyl-7-hydroxy-1,5-dimethyl-4-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]-hexahydro-1H-inden-2-one 1086489-96-4 [H][C@]12CC(=O)[C@@H](C)[C@]1([H])[C@@H](O)C[C@@](C)(C=C)[C@@H]2\C(C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C22H34O8/c1-5-22(4)7-14(25)16-11(3)13(24)6-12(16)17(22)10(2)9-29-21-20(28)19(27)18(26)15(8-23)30-21/h5,9,11-12,14-21,23,25-28H,1,6-8H2,2-4H3/b10-9+/t11-,12+,14+,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1 PBKSUDBCJRZUBN-SNLBVQBNSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Cyclic alcohols and derivatives Cyclic ketones Elemane sesquiterpenoids Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Elemane sesquiterpenoid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sesquiterpenoid Terpene glycoside logp -0.16 ALOGPS logs -2.31 ALOGPS solubility 2.10e+00 g/l ALOGPS logp -0.22 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1S,3aR,4R,5S,7S,7aR)-5-ethenyl-7-hydroxy-1,5-dimethyl-4-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]-octahydro-1H-inden-2-one ChemAxon average_mass 426.5006 ChemAxon mono_mass 426.225368064 ChemAxon smiles [H][C@]12CC(=O)[C@@H](C)[C@]1([H])[C@@H](O)C[C@@](C)(C=C)[C@@H]2\C(C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C22H34O8 ChemAxon inchi InChI=1S/C22H34O8/c1-5-22(4)7-14(25)16-11(3)13(24)6-12(16)17(22)10(2)9-29-21-20(28)19(27)18(26)15(8-23)30-21/h5,9,11-12,14-21,23,25-28H,1,6-8H2,2-4H3/b10-9+/t11-,12+,14+,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1 ChemAxon inchikey PBKSUDBCJRZUBN-SNLBVQBNSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 107.85 ChemAxon polarizability 45.08 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 87921 Specdb::MsMs 87922 Specdb::MsMs 87923 Specdb::MsMs 150531 Specdb::MsMs 150532 Specdb::MsMs 150533 Specdb::MsMs 3598558 Specdb::MsMs 3598559 Specdb::MsMs 3598560 Specdb::MsMs 3598561 Specdb::MsMs 3598562 Specdb::MsMs 3598563 53355 Endive Type 1 specific Cichorium endivia 114280