1.0 2010-04-08 22:12:49 UTC 2019-11-26 03:14:09 UTC FDB017066 Tragopogonsaponin A Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin A is found in green vegetables. Tragopogonsaponin A C36H56O10 648.8238 648.387348012 6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 134361-64-1 CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44) AJLARCXOASFHQQ-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Hexoses Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dicarboxylic acid or derivatives Glucuronic acid or derivatives Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Triterpene saponin Triterpenoid logp 3.91 ALOGPS logs -4.49 ALOGPS solubility 2.09e-02 g/l ALOGPS logp 3.91 ChemAxon pka_strongest_acidic 3.55 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 648.8238 ChemAxon mono_mass 648.387348012 ChemAxon smiles CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O ChemAxon formula C36H56O10 ChemAxon inchi InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44) ChemAxon inchikey AJLARCXOASFHQQ-UHFFFAOYSA-N ChemAxon polar_surface_area 173.98 ChemAxon refractivity 167.42 ChemAxon polarizability 72.01 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72831 Specdb::MsMs 72832 Specdb::MsMs 72833 Specdb::MsMs 131841 Specdb::MsMs 131842 Specdb::MsMs 131843 Specdb::MsMs 2840553 Specdb::MsMs 2840554 Specdb::MsMs 2840555 Specdb::MsMs 2864850 Specdb::MsMs 2864851 Specdb::MsMs 2864852 Specdb::CMs 640183 Specdb::CMs 640184 Specdb::CMs 640185 Specdb::CMs 640186 Specdb::CMs 640187 Specdb::CMs 640188 Specdb::CMs 640189 Specdb::CMs 640190 Specdb::CMs 640191 Specdb::CMs 640192 Specdb::CMs 640193 Specdb::CMs 640194 Specdb::CMs 640195 Specdb::CMs 640196 Specdb::CMs 640197 Specdb::CMs 640198 Specdb::CMs 640199 Specdb::CMs 640200 Specdb::CMs 640201 Specdb::CMs 640202 Specdb::CMs 640203 Specdb::CMs 640204 Specdb::CMs 640205 Specdb::CMs 640206 Specdb::CMs 640207 HMDB37910 #<Reference:0x000055ce324487b0> Green vegetables Unknown generic