1.0 2010-04-08 22:12:50 UTC 2019-11-26 03:14:10 UTC FDB017084 Tragopogonsaponin K Isolated from Tragopogon porrifolius (salsify). Tragopogonsaponin K is found in green vegetables. Tragopogonsaponin K C50H72O15 913.0977 912.487121634 5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C50H72O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-13,15,29-35,37-43,51-55,57-59H,14,16-25H2,1-7H3/b15-10+ MTYGCVPOKVNXNH-XNTDXEJSSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Beta-hydroxy acid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene Triterpenoid logp 4.23 ALOGPS logs -4.60 ALOGPS solubility 2.27e-02 g/l ALOGPS logp 4.69 ChemAxon pka_strongest_acidic 9.4 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac 5-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 913.0977 ChemAxon mono_mass 912.487121634 ChemAxon smiles CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C50H72O15 ChemAxon inchi InChI=1S/C50H72O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-13,15,29-35,37-43,51-55,57-59H,14,16-25H2,1-7H3/b15-10+ ChemAxon inchikey MTYGCVPOKVNXNH-XNTDXEJSSA-N ChemAxon polar_surface_area 242.13 ChemAxon refractivity 235.57 ChemAxon polarizability 100.1 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 43572 Specdb::MsMs 43573 Specdb::MsMs 43574 Specdb::MsMs 137151 Specdb::MsMs 137152 Specdb::MsMs 137153 Specdb::MsMs 2676837 Specdb::MsMs 2676838 Specdb::MsMs 2676839 Specdb::MsMs 3028454 Specdb::MsMs 3028455 Specdb::MsMs 3028456 HMDB37925 #<Reference:0x000055ce31ea3fa8> Green vegetables Unknown generic