1.0 2010-04-08 22:13:26 UTC 2019-11-26 03:15:32 UTC FDB017999 Soyasaponin A3 Isolated from soybean (Glycine max). Soyasaponin A3 is found in soy bean and pulses. Soyasaponin A3 C48H78O19 959.1215 958.513730314 6-{[9,10-dihydroxy-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}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 6-{[9,10-dihydroxy-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}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 114077-04-2 CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61) NQGDGFITHGCDAO-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Fatty alcohol esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty alcohol esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty alcohol ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound formate ester logp 1.48 ALOGPS logs -3.25 ALOGPS solubility 5.38e-01 g/l ALOGPS logp 0.027 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 6-{[9,10-dihydroxy-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}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 959.1215 ChemAxon mono_mass 958.513730314 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(O)C(O)C5(C)CCC43C)C2(C)CO)C(O)=O)C(O)C(O)C1O ChemAxon formula C48H78O19 ChemAxon inchi InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61) ChemAxon inchikey NQGDGFITHGCDAO-UHFFFAOYSA-N ChemAxon polar_surface_area 315.21 ChemAxon refractivity 231.97 ChemAxon polarizability 101.43 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97770 Specdb::MsMs 97771 Specdb::MsMs 97772 Specdb::MsMs 162546 Specdb::MsMs 162547 Specdb::MsMs 162548 Specdb::MsMs 2389076 Specdb::MsMs 2389077 Specdb::MsMs 2389078 Specdb::MsMs 2573192 Specdb::MsMs 2573193 Specdb::MsMs 2573194 HMDB38608 #<Reference:0x000055ce325a5798> Pulses Unknown generic Soy bean Type 1 specific Glycine max 3847