1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:36 UTC FDB014167 Tuberoside A (Allium tuberosum) Constituent of Allium tuberosum (Chinese chives). Tuberoside A (Allium tuberosum) is found in onion-family vegetables. Tuberoside A (Allium tuberosum) C45H74O18 903.0583 902.487515564 2-[(4,5-dihydroxy-2-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(4,5-dihydroxy-2-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 259810-65-6 CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C45H74O18/c1-18(17-57-41-38(55)36(53)33(50)29(15-46)61-41)6-9-26-19(2)31-28(59-26)13-24-22-8-7-21-12-27(25(48)14-45(21,5)23(22)10-11-44(24,31)4)60-43-40(37(54)34(51)30(16-47)62-43)63-42-39(56)35(52)32(49)20(3)58-42/h18,20-25,27-43,46-56H,6-17H2,1-5H3 TUOFCGLGPSOPQN-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 Acetals Alkyl glycosides Cyclic alcohols and derivatives Dihydrofurans Disaccharides Diterpene glycosides Diterpenoids Fatty acyl glycosides of mono- and disaccharides Furostanes and derivatives Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Dihydrofuran Disaccharide Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furostane-skeleton Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside logp -0.63 ALOGPS logs -3.19 ALOGPS solubility 5.82e-01 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 11.85 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(4,5-dihydroxy-2-{[15-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-6-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 903.0583 ChemAxon mono_mass 902.487515564 ChemAxon smiles CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C45H74O18 ChemAxon inchi InChI=1S/C45H74O18/c1-18(17-57-41-38(55)36(53)33(50)29(15-46)61-41)6-9-26-19(2)31-28(59-26)13-24-22-8-7-21-12-27(25(48)14-45(21,5)23(22)10-11-44(24,31)4)60-43-40(37(54)34(51)30(16-47)62-43)63-42-39(56)35(52)32(49)20(3)58-42/h18,20-25,27-43,46-56H,6-17H2,1-5H3 ChemAxon inchikey TUOFCGLGPSOPQN-UHFFFAOYSA-N ChemAxon polar_surface_area 287.14 ChemAxon refractivity 219.65 ChemAxon polarizability 97.24 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131778 Specdb::NmrOneD 131779 Specdb::NmrOneD 131780 Specdb::NmrOneD 131781 Specdb::NmrOneD 131782 Specdb::NmrOneD 131783 Specdb::NmrOneD 131784 Specdb::NmrOneD 131785 Specdb::NmrOneD 131786 Specdb::NmrOneD 131787 Specdb::NmrOneD 131788 Specdb::NmrOneD 131789 Specdb::NmrOneD 131790 Specdb::NmrOneD 131791 Specdb::NmrOneD 131792 Specdb::NmrOneD 131793 Specdb::NmrOneD 131794 Specdb::NmrOneD 131795 Specdb::NmrOneD 131796 Specdb::NmrOneD 131797 Specdb::MsMs 100908 Specdb::MsMs 100909 Specdb::MsMs 100910 Specdb::MsMs 166374 Specdb::MsMs 166375 Specdb::MsMs 166376 Specdb::MsMs 2784802 Specdb::MsMs 2784803 Specdb::MsMs 2784804 Specdb::MsMs 2921461 Specdb::MsMs 2921462 Specdb::MsMs 2921463 HMDB35481 #<Reference:0x000055ce335460a8> #<Reference:0x000055ce33545ef0> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875