1.0 2010-04-08 22:10:13 UTC 2019-11-26 03:06:56 UTC FDB012513 Agavoside B From the famine food Agave americana. Agavoside B is found in green vegetables. Agaveside B Agavoside B Terreside b C39H62O14 754.9012 754.413956692 16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 56857-66-0 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3 YEKZYRCPUZIPAI-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Disaccharides Hydrocarbon derivatives Ketals Ketones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 12-oxosteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Disaccharide Glycosyl compound Hydrocarbon derivative Ketal Ketone O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 0.64 ALOGPS logs -3.43 ALOGPS solubility 2.79e-01 g/l ALOGPS logp 1.12 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac 16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one ChemAxon average_mass 754.9012 ChemAxon mono_mass 754.413956692 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C39H62O14 ChemAxon inchi InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3 ChemAxon inchikey YEKZYRCPUZIPAI-UHFFFAOYSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 184.94 ChemAxon polarizability 82.29 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 6662 Specdb::MsMs 6663 Specdb::MsMs 6664 Specdb::MsMs 13334 Specdb::MsMs 13335 Specdb::MsMs 13336 Specdb::MsMs 2267136 Specdb::MsMs 2267137 Specdb::MsMs 2267138 Specdb::MsMs 3071097 Specdb::MsMs 3071098 Specdb::MsMs 3071099 Specdb::CMs 779924 Specdb::CMs 779925 Specdb::CMs 779926 Specdb::CMs 779927 Specdb::CMs 779928 Specdb::CMs 779929 Specdb::CMs 779930 Specdb::CMs 779931 Specdb::CMs 779932 Specdb::CMs 779933 Specdb::CMs 779934 Specdb::CMs 779935 Specdb::CMs 779936 Specdb::CMs 779937 Specdb::CMs 779938 Specdb::CMs 779939 Specdb::CMs 779940 Specdb::CMs 779941 Specdb::CMs 779942 Specdb::CMs 779943 Specdb::CMs 779944 Specdb::CMs 779945 Specdb::CMs 779946 Specdb::CMs 779947 Specdb::CMs 779948 HMDB34211 #<Reference:0x000055ce33556ed0> Green vegetables Unknown generic