1.0 2010-04-08 22:13:14 UTC 2019-11-26 03:15:02 UTC FDB017681 Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside Constituent of Allium porrum (leek). Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside is found in onion-family vegetables. (1b,3b,16b,22S)-Cholest-5-ene-1,3,16,22-tetrol 1-O-[b-D-galactopyranosyl-(1->4)-a-L-rhamnopyranoside] 16-O-b-D-galactopyranoside (1b,3b,16b,22S)-Cholest-5-ene-1,3,16,22-tetrol 1-O-[b-D-galactosyl-(1->4)-a-L-rhamnopyranoside] 16-O-b-D-galactoside (1b,3b,16b,22S)-Cholest-5-ene-1,3,16,22-tetrol 1-O-[galactosyl-(1->4)-rhamnoside] 16-galactoside Alliosterol 1-(4''-galactosylrhamnoside) 16-galactoside Alliosterol 1-O-[galactosyl-(1->4)-rhamnoside] 16-galactoside C45H76O18 905.0741 904.503165628 2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 289690-79-5 CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3 RPMXUCNWRIVIFQ-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Steroidal glycosides Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 3-hydroxy delta-5-steroids Acetals Cholesterols and derivatives Cyclic alcohols and derivatives Delta-5-steroids Dihydroxy bile acids, alcohols and derivatives Disaccharides Diterpene glycosides Diterpenoids Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols 22-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Bile acid, alcohol, or derivatives Cholestane-skeleton Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-5-steroid Dihydroxy bile acid, alcohol, or derivatives Disaccharide Diterpene glycoside Diterpenoid Glycosyl compound Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal glycoside Terpene glycoside logp -0.16 ALOGPS logs -2.91 ALOGPS solubility 1.12e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 11.76 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(4,5-dihydroxy-6-{[5-hydroxy-14-(3-hydroxy-6-methylheptan-2-yl)-2,15-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 905.0741 ChemAxon mono_mass 904.503165628 ChemAxon smiles CC(C)CCC(O)C(C)C1C(CC2C3CC=C4CC(O)CC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C45H76O18 ChemAxon inchi InChI=1S/C45H76O18/c1-18(2)7-10-26(49)19(3)31-27(59-42-37(55)34(52)32(50)28(16-46)60-42)15-25-23-9-8-21-13-22(48)14-30(45(21,6)24(23)11-12-44(25,31)5)62-41-39(57)36(54)40(20(4)58-41)63-43-38(56)35(53)33(51)29(17-47)61-43/h8,18-20,22-43,46-57H,7,9-17H2,1-6H3 ChemAxon inchikey RPMXUCNWRIVIFQ-UHFFFAOYSA-N ChemAxon polar_surface_area 298.14 ChemAxon refractivity 220.97 ChemAxon polarizability 97.5 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7457 Specdb::MsMs 7458 Specdb::MsMs 7459 Specdb::MsMs 14129 Specdb::MsMs 14130 Specdb::MsMs 14131 Specdb::MsMs 2810750 Specdb::MsMs 2810751 Specdb::MsMs 2810752 Specdb::MsMs 2895206 Specdb::MsMs 2895207 Specdb::MsMs 2895208 Specdb::NmrOneD 25902 Specdb::NmrOneD 25903 Specdb::NmrOneD 25904 Specdb::NmrOneD 25905 Specdb::NmrOneD 25906 Specdb::NmrOneD 25907 Specdb::NmrOneD 25908 Specdb::NmrOneD 25909 Specdb::NmrOneD 25910 Specdb::NmrOneD 25911 Specdb::NmrOneD 25912 Specdb::NmrOneD 25913 Specdb::NmrOneD 25914 Specdb::NmrOneD 25915 Specdb::NmrOneD 25916 Specdb::NmrOneD 25917 Specdb::NmrOneD 25918 Specdb::NmrOneD 25919 Specdb::NmrOneD 25920 Specdb::NmrOneD 25921 HMDB38346 #<Reference:0x000055ce3247d140> 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