1.0 2010-04-08 22:10:21 UTC 2019-11-26 03:07:35 UTC FDB012777 Agavoside A From the famine food Agave americana. Agavoside A is found in green vegetables. Agaveside A Agavosid a Agavoside A C33H52O9 592.7606 592.361133262 5,7',9',13'-tetramethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 5,7',9',13'-tetramethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 56857-65-9 CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3 NVCUAFIUMZCPGV-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 Hydrocarbon derivatives Ketals Ketones Monosaccharides 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 Glycosyl compound Hydrocarbon derivative Ketal Ketone Monosaccharide 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 1.98 ALOGPS logs -4.34 ALOGPS solubility 2.69e-02 g/l ALOGPS logp 2.89 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5,7',9',13'-tetramethyl-16'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one ChemAxon average_mass 592.7606 ChemAxon mono_mass 592.361133262 ChemAxon smiles CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C33H52O9 ChemAxon inchi InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3 ChemAxon inchikey NVCUAFIUMZCPGV-UHFFFAOYSA-N ChemAxon polar_surface_area 134.91 ChemAxon refractivity 152.52 ChemAxon polarizability 67.3 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48771 Specdb::MsMs 48772 Specdb::MsMs 48773 Specdb::MsMs 117876 Specdb::MsMs 117877 Specdb::MsMs 117878 Specdb::MsMs 3041929 Specdb::MsMs 3041930 Specdb::MsMs 3041931 Specdb::MsMs 3098326 Specdb::MsMs 3098327 Specdb::MsMs 3098328 Specdb::CMs 13056 Specdb::CMs 43851 Specdb::CMs 282916 Specdb::CMs 424570 Specdb::CMs 424571 Specdb::CMs 424572 Specdb::CMs 424573 Specdb::CMs 424574 Specdb::CMs 424575 Specdb::CMs 424576 Specdb::CMs 424577 Specdb::CMs 424578 Specdb::CMs 424579 Specdb::CMs 424580 Specdb::CMs 424581 Specdb::CMs 424582 Specdb::CMs 424583 Specdb::CMs 424584 Specdb::CMs 424585 Specdb::CMs 424586 Specdb::CMs 424587 Specdb::CMs 424588 Specdb::CMs 424589 Specdb::CMs 424590 Specdb::CMs 424591 HMDB34391 #<Reference:0x000055ce32a8c130> Green vegetables Unknown generic