1.0 2010-04-08 22:13:50 UTC 2019-11-26 03:16:24 UTC FDB018622 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide] Constituent of Chenopodium quinoa (quinoa). 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide] is found in cereals and cereal products. 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[arabinosyl-(1->3)-glucuronide] C48H74O21 987.0886 986.47225943 3,5-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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 acid 3,5-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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 acid 329327-64-2 COC(=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)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60) TUWSRZTXXLFKKO-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Disaccharides Hydrocarbon derivatives Methyl esters O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Methyl ester O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.80 ALOGPS logs -3.28 ALOGPS solubility 5.16e-01 g/l ALOGPS logp -0.21 ChemAxon pka_strongest_acidic 3.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,5-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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 acid ChemAxon average_mass 987.0886 ChemAxon mono_mass 986.47225943 ChemAxon smiles COC(=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)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C48H74O21 ChemAxon inchi InChI=1S/C48H74O21/c1-43(41(61)63-6)13-15-48(42(62)69-39-32(56)30(54)29(53)24(18-49)65-39)16-14-46(4)21(22(48)17-43)7-8-26-44(2)11-10-27(45(3,20-50)25(44)9-12-47(26,46)5)66-40-34(58)35(33(57)36(68-40)37(59)60)67-38-31(55)28(52)23(51)19-64-38/h7,22-36,38-40,49-58H,8-20H2,1-6H3,(H,59,60) ChemAxon inchikey TUWSRZTXXLFKKO-UHFFFAOYSA-N ChemAxon polar_surface_area 338.35 ChemAxon refractivity 233.05 ChemAxon polarizability 104.43 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 31162 Specdb::NmrOneD 31163 Specdb::NmrOneD 31164 Specdb::NmrOneD 31165 Specdb::NmrOneD 31166 Specdb::NmrOneD 31167 Specdb::NmrOneD 31168 Specdb::NmrOneD 31169 Specdb::NmrOneD 31170 Specdb::NmrOneD 31171 Specdb::NmrOneD 31172 Specdb::NmrOneD 31173 Specdb::NmrOneD 31174 Specdb::NmrOneD 31175 Specdb::NmrOneD 31176 Specdb::NmrOneD 31177 Specdb::NmrOneD 31178 Specdb::NmrOneD 31179 Specdb::NmrOneD 31180 Specdb::NmrOneD 31181 Specdb::MsMs 102687 Specdb::MsMs 102688 Specdb::MsMs 102689 Specdb::MsMs 168552 Specdb::MsMs 168553 Specdb::MsMs 168554 Specdb::MsMs 2840343 Specdb::MsMs 2840344 Specdb::MsMs 2840345 Specdb::MsMs 2864727 Specdb::MsMs 2864728 Specdb::MsMs 2864729 HMDB39113 #<Reference:0x000055ce318eb688> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic