1.02010-04-08 22:13:26 UTC2019-11-26 03:15:32 UTCFDB017998Soyasaponin A2Isolated from soybean. Soyasaponin A2 is found in soy bean and pulses.Soyasaponin A2C53H86O241107.23551106.550903686-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid78693-93-3CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OInChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)QSWYVJWAKZGGIL-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 saponinsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsTerpene glycosidesAliphatic heteropolycyclic compoundsAcetalsBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsCyclic alcohols and derivativesDisaccharidesFatty acyl glycosides of mono- and disaccharidesHydrocarbon derivativesMonocarboxylic acids and derivativesO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPolyolsPrimary alcoholsPyransSecondary alcoholsSteroids and steroid derivativesTriterpenoids1-o-glucuronideAcetalAlcoholAliphatic heteropolycyclic compoundBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCyclic alcoholDisaccharideFatty acylFatty acyl glycosideFatty acyl glycoside of mono- or disaccharideGlucuronic acid or derivativesGlycosyl compoundHydrocarbon derivativeHydroxy acidMonocarboxylic acid or derivativesO-glucuronideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePolyolPrimary alcoholPyranSecondary alcoholSteroidTriterpene saponinTriterpenoidlogp0.08logs-2.89solubility1.42e+00 g/lmelting_pointMp 231-232°logp-2.2pka_strongest_acidic3.36pka_strongest_basic-3.7iupac6-({9-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acidaverage_mass1107.2355mono_mass1106.55090368smilesCC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OformulaC53H86O24inchiInChI=1S/C53H86O24/c1-48(2)16-22-21-8-9-27-50(4)12-11-28(73-47-40(34(63)33(62)39(75-47)43(68)69)76-46-36(65)32(61)30(59)25(18-55)72-46)51(5,20-56)26(50)10-13-53(27,7)52(21,6)15-14-49(22,3)42(41(48)67)77-44-37(66)38(23(57)19-70-44)74-45-35(64)31(60)29(58)24(17-54)71-45/h8,22-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)inchikeyQSWYVJWAKZGGIL-UHFFFAOYSA-Npolar_surface_area394.36refractivity259.96polarizability117.48rotatable_bond_count12acceptor_count24donor_count15physiological_charge-1formal_charge0Specdb::MsMs58620Specdb::MsMs58621Specdb::MsMs58622Specdb::MsMs114591Specdb::MsMs114592Specdb::MsMs114593Specdb::MsMs2273484Specdb::MsMs2273485Specdb::MsMs2273486Specdb::MsMs3069357Specdb::MsMs3069358Specdb::MsMs3069359Specdb::NmrOneD27462Specdb::NmrOneD27463Specdb::NmrOneD27464Specdb::NmrOneD27465Specdb::NmrOneD27466Specdb::NmrOneD27467Specdb::NmrOneD27468Specdb::NmrOneD27469Specdb::NmrOneD27470Specdb::NmrOneD27471Specdb::NmrOneD27472Specdb::NmrOneD27473Specdb::NmrOneD27474Specdb::NmrOneD27475Specdb::NmrOneD27476Specdb::NmrOneD27477Specdb::NmrOneD27478Specdb::NmrOneD27479Specdb::NmrOneD27480Specdb::NmrOneD27481HMDB38607#<Reference:0x00005556737e5c88>PulsesUnknowngenericSoy beanType 1specificGlycine max3847calcium antagonist748Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.