1.0 2010-04-08 22:09:42 UTC 2019-11-26 03:05:04 UTC FDB011554 Lyciumoside IX Constituent of Lycium chinense (Chinese boxthorn). Lyciumoside IX is found in tea, coffee and coffee products, and herbs and spices. Lyciumoside IX C35H56O15 716.8101 716.361921122 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid 212773-48-3 C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+ YBNJPPHBFMDKTB-AFAFYZGOSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteromonocyclic compounds 1,3-dicarbonyl compounds Acetals Alkyl glycosides Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Diterpenoids Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 1,3-dicarbonyl compound Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp 1.39 ALOGPS logs -3.77 ALOGPS solubility 1.20e-01 g/l ALOGPS logp 1.48 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoic acid ChemAxon average_mass 716.8101 ChemAxon mono_mass 716.361921122 ChemAxon smiles C\C(CC\C=C(/C)COC1OC(CO)C(O)C(O)C1O)=C\CC\C(C)=C\CCC(C)(OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O)C=C ChemAxon formula C35H56O15 ChemAxon inchi InChI=1S/C35H56O15/c1-6-35(5,50-34-32(45)30(43)28(41)24(49-34)19-46-26(39)16-25(37)38)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-47-33-31(44)29(42)27(40)23(17-36)48-33/h6,10,13-14,23-24,27-34,36,40-45H,1,7-9,11-12,15-19H2,2-5H3,(H,37,38)/b20-10-,21-14+,22-13+ ChemAxon inchikey YBNJPPHBFMDKTB-AFAFYZGOSA-N ChemAxon polar_surface_area 242.13 ChemAxon refractivity 179.91 ChemAxon polarizability 75.65 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 60392 Specdb::CMs 758922 Specdb::CMs 758923 Specdb::CMs 758924 Specdb::CMs 758925 Specdb::CMs 758926 Specdb::CMs 758927 Specdb::CMs 758928 Specdb::CMs 758929 Specdb::CMs 758930 Specdb::CMs 758931 Specdb::CMs 758932 Specdb::CMs 758933 Specdb::CMs 758934 Specdb::CMs 758935 Specdb::CMs 758936 Specdb::CMs 758937 Specdb::CMs 758938 Specdb::CMs 758939 Specdb::CMs 758940 Specdb::CMs 758941 Specdb::CMs 758942 Specdb::CMs 758943 Specdb::CMs 758944 Specdb::CMs 758945 Specdb::MsMs 43860 Specdb::MsMs 43861 Specdb::MsMs 43862 Specdb::MsMs 161043 Specdb::MsMs 161044 Specdb::MsMs 161045 Specdb::MsMs 2327469 Specdb::MsMs 2327470 Specdb::MsMs 2327471 Specdb::MsMs 2634353 Specdb::MsMs 2634354 Specdb::MsMs 2634355 HMDB33502 #<Reference:0x000055ce31cda140> Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442