1.0 2010-04-08 22:15:09 UTC 2019-11-26 03:19:13 UTC FDB020624 Quinoside A Constituent of Chenopodium quinoa (quinoa). Quinoside A is found in cereals and cereal products. Quinoside A C53H86O23 1091.2361 1090.555989058 3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 123597-11-5 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3 UCOFFSFKNNIOHI-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 acid esters Disaccharides Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds 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 Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp -0.13 ALOGPS logs -2.96 ALOGPS solubility 1.20e+00 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 1091.2361 ChemAxon mono_mass 1090.555989058 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC34C)C2C1)C(=O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O ChemAxon formula C53H86O23 ChemAxon inchi InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3 ChemAxon inchikey UCOFFSFKNNIOHI-UHFFFAOYSA-N ChemAxon polar_surface_area 374.13 ChemAxon refractivity 259.11 ChemAxon polarizability 116.24 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 22 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 311734 Specdb::MsMs 311735 Specdb::MsMs 311736 Specdb::MsMs 356800 Specdb::MsMs 356801 Specdb::MsMs 356802 Specdb::MsMs 2390710 Specdb::MsMs 2390711 Specdb::MsMs 2390712 Specdb::MsMs 2575051 Specdb::MsMs 2575052 Specdb::MsMs 2575053 Specdb::NmrOneD 43462 Specdb::NmrOneD 43463 Specdb::NmrOneD 43464 Specdb::NmrOneD 43465 Specdb::NmrOneD 43466 Specdb::NmrOneD 43467 Specdb::NmrOneD 43468 Specdb::NmrOneD 43469 Specdb::NmrOneD 43470 Specdb::NmrOneD 43471 Specdb::NmrOneD 43472 Specdb::NmrOneD 43473 Specdb::NmrOneD 43474 Specdb::NmrOneD 43475 Specdb::NmrOneD 43476 Specdb::NmrOneD 43477 Specdb::NmrOneD 43478 Specdb::NmrOneD 43479 Specdb::NmrOneD 43480 Specdb::NmrOneD 43481 HMDB40808 #<Reference:0x00007f093c099fb0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic