1.0 2010-04-08 22:15:30 UTC 2019-11-26 03:19:57 UTC FDB021152 Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] Constituent of cowpea seeds (Vigna unguiculata sspecies unguiculata). Soyasapogenol B 3-O-[a-L-rhamnosyl-(1->4)-b-D-galactosyl-(1->4)-b-D-glucuronide] is found in pulses. Soyasapogenol B 3-O-[a-L-rhamnopyranosyl-(1->4)-b-D-galactopyranosyl-(1->4)-b-D-glucuronopyranoside] C48H78O18 943.1221 942.518815692 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[9-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}oxane-2-carboxylic acid 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[9-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}oxane-2-carboxylic acid 328-39-2 CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) XFTMGQAHMHIDIN-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 Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Fatty acyl glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives 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 logp 2.23 ALOGPS logs -3.72 ALOGPS solubility 1.80e-01 g/l ALOGPS melting_point Mp 268-270° dec. logp 0.95 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4,5-dihydroxy-6-{[9-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}oxane-2-carboxylic acid ChemAxon average_mass 943.1221 ChemAxon mono_mass 942.518815692 ChemAxon smiles CC1OC(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC65C)C4(C)CO)OC3C(O)=O)OC2CO)C(O)C(O)C1O ChemAxon formula C48H78O18 ChemAxon inchi InChI=1S/C48H78O18/c1-21-29(52)30(53)33(56)40(61-21)64-36-24(19-49)62-41(34(57)31(36)54)65-37-32(55)35(58)42(66-38(37)39(59)60)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) ChemAxon inchikey XFTMGQAHMHIDIN-UHFFFAOYSA-N ChemAxon polar_surface_area 294.98 ChemAxon refractivity 230.76 ChemAxon polarizability 102.45 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 307783 Specdb::MsMs 307784 Specdb::MsMs 307785 Specdb::MsMs 351814 Specdb::MsMs 351815 Specdb::MsMs 351816 Specdb::MsMs 2676355 Specdb::MsMs 2676356 Specdb::MsMs 2676357 Specdb::MsMs 3029468 Specdb::MsMs 3029469 Specdb::MsMs 3029470 HMDB41244 #<Reference:0x000055ce31a04e48> Pulses Unknown generic