1.0 2010-04-08 22:10:52 UTC 2019-11-26 03:08:57 UTC FDB013731 Lansioside B From Lansium domesticum (langsat). Lansioside B is found in fruits. Lansioside B C36H58O8 618.8409 618.413168832 3-{2-[2-(5,5,8a-trimethyl-2-methylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydronaphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid 3-{2-[2-(5,5,8a-trimethyl-2-methylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-hexahydro-1H-naphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid 87453-34-7 CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OC(CO)C(O)C(O)C2O)C1(C)CCC(O)=O InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39) LESZSAQXPRFCAF-UHFFFAOYSA-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 heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acids Diterpenoids Hexoses Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Diterpene glycoside Diterpenoid Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp 4.66 ALOGPS logs -4.82 ALOGPS solubility 9.28e-03 g/l ALOGPS logp 4.98 ChemAxon pka_strongest_acidic 4.62 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-{2-[2-(5,5,8a-trimethyl-2-methylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydronaphthalen-1-yl)ethyl]-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl}propanoic acid ChemAxon average_mass 618.8409 ChemAxon mono_mass 618.413168832 ChemAxon smiles CC(=C)C1CC=C(C)C(CCC2C(=C)CCC3C(C)(C)C(CCC23C)OC2OC(CO)C(O)C(O)C2O)C1(C)CCC(O)=O ChemAxon formula C36H58O8 ChemAxon inchi InChI=1S/C36H58O8/c1-20(2)23-11-9-21(3)24(35(23,7)18-16-29(38)39)12-13-25-22(4)10-14-27-34(5,6)28(15-17-36(25,27)8)44-33-32(42)31(41)30(40)26(19-37)43-33/h9,23-28,30-33,37,40-42H,1,4,10-19H2,2-3,5-8H3,(H,38,39) ChemAxon inchikey LESZSAQXPRFCAF-UHFFFAOYSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 169.52 ChemAxon polarizability 70.63 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61347 Specdb::MsMs 61348 Specdb::MsMs 61349 Specdb::MsMs 117864 Specdb::MsMs 117865 Specdb::MsMs 117866 Specdb::MsMs 2303259 Specdb::MsMs 2303260 Specdb::MsMs 2303261 Specdb::MsMs 3065462 Specdb::MsMs 3065463 Specdb::MsMs 3065464 Specdb::CMs 15313 Specdb::CMs 44188 Specdb::CMs 542173 Specdb::CMs 542174 Specdb::CMs 542175 Specdb::CMs 542176 Specdb::CMs 542177 Specdb::CMs 542178 Specdb::CMs 542179 Specdb::CMs 542180 Specdb::CMs 542181 Specdb::CMs 542182 Specdb::CMs 542183 Specdb::CMs 542184 Specdb::CMs 542185 Specdb::CMs 542186 Specdb::CMs 542187 Specdb::CMs 542188 Specdb::CMs 542189 Specdb::CMs 542190 Specdb::CMs 542191 Specdb::CMs 542192 Specdb::CMs 542193 Specdb::CMs 542194 Specdb::CMs 542195 HMDB35102 #<Reference:0x000055ce32462ea8> Fruits Unknown generic