1.0 2010-04-08 22:08:05 UTC 2019-11-26 03:02:38 UTC FDB008448 AzI Constituent of Vigna angularis (azuki bean). AzI is found in pulses. Az I C48H74O18 939.0904 938.487515564 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid 52-52-8 CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C(O)=O)O1 InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60) XLEIKFRILRTCIS-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Triterpene saponins Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carboxylic acids Cyclic ketones Dihydropyranones Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Vinylogous esters Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Dihydropyranone Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid Vinylogous ester logp 1.84 ALOGPS logs -3.73 ALOGPS solubility 1.75e-01 g/l ALOGPS logp 1.22 ChemAxon pka_strongest_acidic 4.39 ChemAxon pka_strongest_basic -3 ChemAxon iupac 10-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 939.0904 ChemAxon mono_mass 938.487515564 ChemAxon smiles CC1=C(O)C(=O)CC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C(O)=O)O1 ChemAxon formula C48H74O18 ChemAxon inchi InChI=1S/C48H74O18/c1-22-33(53)25(52)16-32(61-22)64-31-18-43(2,3)17-24-23-8-9-29-44(4)12-11-30(45(5,21-51)28(44)10-13-47(29,7)46(23,6)14-15-48(24,31)42(59)60)65-41-39(37(57)35(55)27(20-50)63-41)66-40-38(58)36(56)34(54)26(19-49)62-40/h8,24,26-32,34-41,49-51,53-58H,9-21H2,1-7H3,(H,59,60) ChemAxon inchikey XLEIKFRILRTCIS-UHFFFAOYSA-N ChemAxon polar_surface_area 291.82 ChemAxon refractivity 232.76 ChemAxon polarizability 100.7 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 53766 Specdb::MsMs 53767 Specdb::MsMs 53768 Specdb::MsMs 120837 Specdb::MsMs 120838 Specdb::MsMs 120839 Specdb::MsMs 2746190 Specdb::MsMs 2746191 Specdb::MsMs 2746192 Specdb::MsMs 2931933 Specdb::MsMs 2931934 Specdb::MsMs 2931935 HMDB31775 #<Reference:0x000055ce300eeff8> Pulses Unknown generic