1.0 2010-04-08 22:14:07 UTC 2019-11-26 03:17:04 UTC FDB019082 Acetylsoyasaponin A6 Constituent of soybean Glycine max. Acetylsoyasaponin A6 is found in soy bean and pulses. Acetylsoyasaponin A6 C57H88O25 1173.2936 1172.561468366 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 117230-35-0 CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O InChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71) NYYNWFSJUAJYCV-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 Carbonyl compounds Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tetracarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 1.92 ALOGPS logs -3.96 ALOGPS solubility 1.29e-01 g/l ALOGPS melting_point Mp 240-244° logp 0.42 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 6-({9-[(3,5-dihydroxy-4-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}oxan-2-yl)oxy]-10-hydroxy-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)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1173.2936 ChemAxon mono_mass 1172.561468366 ChemAxon smiles CC(=O)OC1COC(OC2C(O)COC(OC3C(O)C(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)=O)C(C)(CO)C7CCC6(C)C5(C)CCC34C)C2O)C(OC(C)=O)C1OC(C)=O ChemAxon formula C57H88O25 ChemAxon inchi InChI=1S/C57H88O25/c1-24(59)75-31-22-74-50(44(77-26(3)61)41(31)76-25(2)60)79-40-30(63)21-73-49(39(40)68)82-46-45(69)52(4,5)19-28-27-11-12-33-54(7)15-14-34(55(8,23-58)32(54)13-16-57(33,10)56(27,9)18-17-53(28,46)6)78-51-43(37(66)36(65)42(80-51)47(70)71)81-48-38(67)35(64)29(62)20-72-48/h11,28-46,48-51,58,62-69H,12-23H2,1-10H3,(H,70,71) ChemAxon inchikey NYYNWFSJUAJYCV-UHFFFAOYSA-N ChemAxon polar_surface_area 372.11 ChemAxon refractivity 275.49 ChemAxon polarizability 124.24 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 22 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 12938 Specdb::MsMs 12939 Specdb::MsMs 12940 Specdb::MsMs 19610 Specdb::MsMs 19611 Specdb::MsMs 19612 Specdb::MsMs 2759474 Specdb::MsMs 2759475 Specdb::MsMs 2759476 Specdb::MsMs 2949699 Specdb::MsMs 2949700 Specdb::MsMs 2949701 HMDB39478 #<Reference:0x000055ce32391600> Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847