1.0 2010-04-08 22:13:50 UTC 2019-11-26 03:16:24 UTC FDB018623 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] Constituent of Chenopodium quinoa (quinoa). 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] is found in cereals and cereal products. 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] C54H86O25 1135.2456 1134.545818302 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate 329327-65-3 COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(37(65)34(62)28(20-57)75-46)78-43-40(68)41(25(59)21-72-43)77-44-38(66)35(63)32(60)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3 AYZUQIMPXXZWAI-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 Dicarboxylic acids and derivatives Fatty acyl glycosides Hydrocarbon derivatives Methyl esters O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Glycosyl compound Hydrocarbon derivative Methyl ester O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp -0.41 ALOGPS logs -2.80 ALOGPS solubility 1.81e+00 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate ChemAxon average_mass 1135.2456 ChemAxon mono_mass 1134.545818302 ChemAxon smiles COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C54H86O25 ChemAxon inchi InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(37(65)34(62)28(20-57)75-46)78-43-40(68)41(25(59)21-72-43)77-44-38(66)35(63)32(60)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3 ChemAxon inchikey AYZUQIMPXXZWAI-UHFFFAOYSA-N ChemAxon polar_surface_area 400.43 ChemAxon refractivity 265.59 ChemAxon polarizability 119.58 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 23 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88548 Specdb::MsMs 88549 Specdb::MsMs 88550 Specdb::MsMs 151296 Specdb::MsMs 151297 Specdb::MsMs 151298 Specdb::MsMs 2820180 Specdb::MsMs 2820181 Specdb::MsMs 2820182 Specdb::MsMs 2858022 Specdb::MsMs 2858023 Specdb::MsMs 2858024 Specdb::NmrOneD 31182 Specdb::NmrOneD 31183 Specdb::NmrOneD 31184 Specdb::NmrOneD 31185 Specdb::NmrOneD 31186 Specdb::NmrOneD 31187 Specdb::NmrOneD 31188 Specdb::NmrOneD 31189 Specdb::NmrOneD 31190 Specdb::NmrOneD 31191 Specdb::NmrOneD 31192 Specdb::NmrOneD 31193 Specdb::NmrOneD 31194 Specdb::NmrOneD 31195 Specdb::NmrOneD 31196 Specdb::NmrOneD 31197 Specdb::NmrOneD 31198 Specdb::NmrOneD 31199 Specdb::NmrOneD 31200 Specdb::NmrOneD 31201 HMDB39114 #<Reference:0x000055ce3222b8d8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic