1.0 2010-04-08 22:13:14 UTC 2019-11-26 03:15:03 UTC FDB017688 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside] Constituent of Allium porrum (leek). 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside] is found in onion-family vegetables. 12-Ketoporrigenin 3-[4'-(2''-glucosyl-3''-xylosyl)-glucosyl)-galactoside] 12-Ketoporrigenin 3-[b-D-glucosyl-(1->2)-[b-D-xylosyl-(1->3)]-b-D-glucosyl-(1->4)-b-D-galactoside] 12-Ketoporrigenin 3-[glucosyl-(1->2)-[xylosyl-(1->3)]-glucosyl-(1->4)-galactoside] 12-Ketoporrigenin 3-O-[b-D-glucopyranosyl-(1->2)-[b-D-xylopyranosyl-(1->3)]-b-D-glucopyranosyl-(1->4)-b-D-galactopyranoside] C50H80O24 1065.1558 1064.503953488 16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-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-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one 289690-76-2 CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C50H80O24/c1-18-5-8-50(66-16-18)19(2)32-27(74-50)11-23-21-10-25(54)24-9-20(6-7-48(24,3)22(21)12-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)26(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3 IFYPEMBRZJCTHR-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 6-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketals Ketones O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Oxosteroids Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids 12-oxosteroid 6-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Cyclic alcohol Glycosyl compound Hydrocarbon derivative Hydroxysteroid Ketal Ketone O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp -0.95 ALOGPS logs -2.35 ALOGPS solubility 4.78e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 11.76 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 16'-[(3,4-dihydroxy-5-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-19'-hydroxy-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 1065.1558 ChemAxon mono_mass 1064.503953488 ChemAxon smiles CC1C2C(CC3C4CC(O)C5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C50H80O24 ChemAxon inchi InChI=1S/C50H80O24/c1-18-5-8-50(66-16-18)19(2)32-27(74-50)11-23-21-10-25(54)24-9-20(6-7-48(24,3)22(21)12-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)26(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3 ChemAxon inchikey IFYPEMBRZJCTHR-UHFFFAOYSA-N ChemAxon polar_surface_area 372.36 ChemAxon refractivity 245.39 ChemAxon polarizability 109.82 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 24 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62385 Specdb::MsMs 62386 Specdb::MsMs 62387 Specdb::MsMs 119094 Specdb::MsMs 119095 Specdb::MsMs 119096 Specdb::MsMs 2290251 Specdb::MsMs 2290252 Specdb::MsMs 2290253 Specdb::MsMs 2649312 Specdb::MsMs 2649313 Specdb::MsMs 2649314 Specdb::NmrOneD 25942 Specdb::NmrOneD 25943 Specdb::NmrOneD 25944 Specdb::NmrOneD 25945 Specdb::NmrOneD 25946 Specdb::NmrOneD 25947 Specdb::NmrOneD 25948 Specdb::NmrOneD 25949 Specdb::NmrOneD 25950 Specdb::NmrOneD 25951 Specdb::NmrOneD 25952 Specdb::NmrOneD 25953 Specdb::NmrOneD 25954 Specdb::NmrOneD 25955 Specdb::NmrOneD 25956 Specdb::NmrOneD 25957 Specdb::NmrOneD 25958 Specdb::NmrOneD 25959 Specdb::NmrOneD 25960 Specdb::NmrOneD 25961 HMDB38351 #<Reference:0x000055ce31654a50> 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