1.0 2010-04-08 22:11:45 UTC 2019-11-26 03:11:22 UTC FDB015276 Labadoside Constituent of the roots of Rumex patientia (patience dock). Labadoside is found in herbs and spices. Labadoside C38H42O16 754.7305 754.247285296 1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethan-1-one 1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethanone CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1 IPWCRHGLKMYWOK-MRAPYLISSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteropolycyclic compounds Acetals Acetophenones Aryl alkyl ketones Arylnaphthalene lignans Biphenols Hydrocarbon derivatives Monosaccharides Naphthols and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Vinylogous acids 1-naphthol Acetal Acetophenone Alcohol Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Arylnaphthalene lignan skeleton Benzenoid Biphenol Glycosyl compound Hydrocarbon derivative Ketone Lignan glycoside Monosaccharide Naphthalene O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Vinylogous acid logp 1.05 ALOGPS logs -3.26 ALOGPS solubility 4.14e-01 g/l ALOGPS logp 1.29 ChemAxon pka_strongest_acidic 9.11 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 1-[4-(3-acetyl-4-hydroxy-2-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-1-yl)-1-hydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl]ethan-1-one ChemAxon average_mass 754.7305 ChemAxon mono_mass 754.247285296 ChemAxon smiles CC(=O)C1=C(O)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CC=C2C(=C1C)C1=C(C)C(C(C)=O)=C(O)C2=C1C=CC=C2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C38H42O16 ChemAxon inchi InChI=1S/C38H42O16/c1-13-23(15(3)41)31(45)27-17(7-5-9-19(27)51-37-35(49)33(47)29(43)21(11-39)53-37)25(13)26-14(2)24(16(4)42)32(46)28-18(26)8-6-10-20(28)52-38-36(50)34(48)30(44)22(12-40)54-38/h5-10,21-22,29-30,33-40,43-50H,11-12H2,1-4H3/t21-,22-,29-,30-,33+,34+,35-,36-,37-,38-/m1/s1 ChemAxon inchikey IPWCRHGLKMYWOK-MRAPYLISSA-N ChemAxon polar_surface_area 273.36 ChemAxon refractivity 187.2 ChemAxon polarizability 76.53 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70476 Specdb::MsMs 70477 Specdb::MsMs 70478 Specdb::MsMs 128988 Specdb::MsMs 128989 Specdb::MsMs 128990 Specdb::MsMs 3055181 Specdb::MsMs 3055182 Specdb::MsMs 3055183 Specdb::MsMs 3111311 Specdb::MsMs 3111312 Specdb::MsMs 3111313 Specdb::CMs 58153 Specdb::CMs 779791 Specdb::CMs 779792 Specdb::CMs 779793 Specdb::CMs 779794 Specdb::CMs 779795 Specdb::CMs 779796 Specdb::CMs 779797 Specdb::CMs 779798 Specdb::CMs 779799 Specdb::CMs 779800 Specdb::CMs 779801 Specdb::CMs 779802 Specdb::CMs 779803 Specdb::CMs 779804 Specdb::CMs 779805 Specdb::CMs 779806 Specdb::CMs 779807 Specdb::CMs 779808 Specdb::CMs 779809 Specdb::CMs 779810 Specdb::CMs 779811 Specdb::CMs 779812 Specdb::CMs 779813 Specdb::CMs 779814 HMDB36397 #<Reference:0x000055ce31ce8cb8> Herbs and Spices Unknown generic