1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:36 UTC FDB014168 Tuberoside B (Allium tuberosum) Constituent of Allium tuberosum (Chinese chives). Tuberoside B (Allium tuberosum) is found in onion-family vegetables. Tuberoside B (Allium tuberosum) C51H84O22 1049.1995 1048.545424372 2-[(4-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(4-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 259810-67-8 CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3 ZGGKEHAJPIMSQR-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 Diterpene glycosides Diterpenoids Furostanes and derivatives Hydrocarbon derivatives Hydroxysteroids O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 2-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Dihydrofuran Diterpene glycoside Diterpenoid Fatty acyl Fatty acyl glycoside Furostane-skeleton Glycosyl compound Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Terpene glycoside logp -0.69 ALOGPS logs -2.98 ALOGPS solubility 1.09e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(4-hydroxy-6-{[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}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 1049.1995 ChemAxon mono_mass 1048.545424372 ChemAxon smiles CC(CCC1=C(C)C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)O1)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C51H84O22 ChemAxon inchi InChI=1S/C51H84O22/c1-19(18-65-46-40(61)39(60)36(57)31(16-52)70-46)7-10-28-20(2)33-30(68-28)14-26-24-9-8-23-13-29(27(54)15-51(23,6)25(24)11-12-50(26,33)5)69-49-45(73-48-42(63)38(59)35(56)22(4)67-48)43(64)44(32(17-53)71-49)72-47-41(62)37(58)34(55)21(3)66-47/h19,21-27,29-49,52-64H,7-18H2,1-6H3 ChemAxon inchikey ZGGKEHAJPIMSQR-UHFFFAOYSA-N ChemAxon polar_surface_area 346.06 ChemAxon refractivity 250.52 ChemAxon polarizability 113.11 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131798 Specdb::NmrOneD 131799 Specdb::NmrOneD 131800 Specdb::NmrOneD 131801 Specdb::NmrOneD 131802 Specdb::NmrOneD 131803 Specdb::NmrOneD 131804 Specdb::NmrOneD 131805 Specdb::NmrOneD 131806 Specdb::NmrOneD 131807 Specdb::NmrOneD 131808 Specdb::NmrOneD 131809 Specdb::NmrOneD 131810 Specdb::NmrOneD 131811 Specdb::NmrOneD 131812 Specdb::NmrOneD 131813 Specdb::NmrOneD 131814 Specdb::NmrOneD 131815 Specdb::NmrOneD 131816 Specdb::NmrOneD 131817 Specdb::MsMs 82596 Specdb::MsMs 82597 Specdb::MsMs 82598 Specdb::MsMs 144009 Specdb::MsMs 144010 Specdb::MsMs 144011 Specdb::MsMs 2457413 Specdb::MsMs 2457414 Specdb::MsMs 2457415 Specdb::MsMs 2481790 Specdb::MsMs 2481791 Specdb::MsMs 2481792 HMDB35482 #<Reference:0x000055ce31601260> #<Reference:0x000055ce316010a8> 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