1.0 2010-04-08 22:10:30 UTC 2019-11-26 03:07:55 UTC FDB013048 AzIII Constituent of azuki bean Vigna angularis. AzIII is found in pulses. AzIII C54H82O22 1083.2157 1082.529774308 6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid 244776-46-3 CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68) MISLOXVLNGPFID-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 Beta hydroxy acids and derivatives Carboxylic acids Cyclic ketones Dicarboxylic acids and derivatives Dihydropyranones Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Vinylogous esters 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Dicarboxylic acid or derivatives Dihydropyranone Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Ketone O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid Vinylogous ester logp 2.51 ALOGPS logs -4.14 ALOGPS solubility 7.88e-02 g/l ALOGPS logp 1.94 ChemAxon pka_strongest_acidic 2.9 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[6-carboxy-4,5-dihydroxy-2-({9-[(5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl)oxy]-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)oxan-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1083.2157 ChemAxon mono_mass 1082.529774308 ChemAxon smiles CC1OC(OC2C(O)C(O)C(OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(OC6CC(=O)C(O)=C(C)O6)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)=O)C(O)C(O)C1O ChemAxon formula C54H82O22 ChemAxon inchi InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68) ChemAxon inchikey MISLOXVLNGPFID-UHFFFAOYSA-N ChemAxon polar_surface_area 347.58 ChemAxon refractivity 261.65 ChemAxon polarizability 113.84 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 22 ChemAxon donor_count 11 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 10832 Specdb::MsMs 10833 Specdb::MsMs 10834 Specdb::MsMs 17504 Specdb::MsMs 17505 Specdb::MsMs 17506 Specdb::MsMs 2244226 Specdb::MsMs 2245859 Specdb::MsMs 2247960 Specdb::MsMs 2269222 Specdb::MsMs 2269223 Specdb::MsMs 2269224 Specdb::MsMs 3073158 Specdb::MsMs 3073159 Specdb::MsMs 3073160 HMDB34544 #<Reference:0x000055ce327f9440> Pulses Unknown generic