1.02010-04-08 22:13:44 UTC2019-11-26 03:16:12 UTCFDB01846928-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide]Constituent of Chenopodium quinoa (quinoa) seeds. 28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide] is found in cereals and cereal products.28-Glucosyl-3b-hydroxy-12-oleanene-30-methoxy-28-oic acid 3-[arabinosyl-(1->3)-glucuronide]3b-Hydroxy-12-oleanene-30-methoxy-28-oic acid 3-O-[a-L-arabinopyranosyl-(1->3)-b-D-glucuronopyranoside] 28-O-b-D-glucopyranosyl esterC48H74O20971.0892970.4773448083,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid359775-97-6COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1OInChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)KYRYOPAMFZUNMD-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 acidsDisaccharidesHydrocarbon derivativesMethyl estersO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPolyolsPrimary alcoholsPyransSecondary alcoholsTricarboxylic acids and derivativesTriterpenoids1-o-glucuronideAcetalAlcoholAliphatic heteropolycyclic compoundBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeCarboxylic acid esterDisaccharideGlucuronic acid or derivativesGlycosyl compoundHydrocarbon derivativeHydroxy acidMethyl esterO-glucuronideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePolyolPrimary alcoholPyranSecondary alcoholTricarboxylic acid or derivativesTriterpene saponinTriterpenoidlogp1.58logs-3.67solubility2.09e-01 g/llogp1.07pka_strongest_acidic3.48pka_strongest_basic-3.7iupac3,5-dihydroxy-6-{[11-(methoxycarbonyl)-4,4,6a,6b,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acidaverage_mass971.0892mono_mass970.477344808smilesCOC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1OformulaC48H74O20inchiInChI=1S/C48H74O20/c1-43(2)25-10-13-47(6)26(45(25,4)12-11-27(43)65-40-34(57)35(33(56)36(67-40)37(58)59)66-38-31(54)28(51)23(50)20-63-38)9-8-21-22-18-44(3,41(60)62-7)14-16-48(22,17-15-46(21,47)5)42(61)68-39-32(55)30(53)29(52)24(19-49)64-39/h8,22-36,38-40,49-57H,9-20H2,1-7H3,(H,58,59)inchikeyKYRYOPAMFZUNMD-UHFFFAOYSA-Npolar_surface_area318.12refractivity231.27polarizability103.64rotatable_bond_count11acceptor_count18donor_count10physiological_charge-1formal_charge0Specdb::MsMs57231Specdb::MsMs57232Specdb::MsMs57233Specdb::MsMs112839Specdb::MsMs112840Specdb::MsMs112841Specdb::MsMs2756371Specdb::MsMs2756372Specdb::MsMs2756373Specdb::MsMs2953347Specdb::MsMs2953348Specdb::MsMs2953349HMDB38983#<Reference:0x0000555676112020>Breakfast cerealType 2specificCereals and cereal productsUnknowngeneric