1.0 2010-04-08 22:11:40 UTC 2018-05-29 01:17:03 UTC FDB015138 Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester Constituent of Quillaja saponaria (soap-bark tree) Quillaic acid 3-[galactosyl-(1->2)-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester C67H104O33 1437.5229 1436.645985854 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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 acid 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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 acid 287386-81-6 CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C67H104O33/c1-24-36(73)39(76)45(82)56(89-24)98-52-49(92-27(4)70)26(3)91-60(53(52)99-57-47(84)43(80)48(25(2)90-57)95-55-44(81)37(74)30(71)22-88-55)100-61(87)67-18-17-62(5,6)19-29(67)28-11-12-33-63(7)15-14-35(64(8,23-69)32(63)13-16-65(33,9)66(28,10)20-34(67)72)94-59-51(42(79)41(78)50(96-59)54(85)86)97-58-46(83)40(77)38(75)31(21-68)93-58/h11,23-26,29-53,55-60,68,71-84H,12-22H2,1-10H3,(H,85,86) NCECUVMWTCHHHY-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 Aldehydes Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides 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 Aldehyde Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Oligosaccharide 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 0.51 ALOGPS logs -2.92 ALOGPS solubility 1.75e+00 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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 acid ChemAxon average_mass 1437.5229 ChemAxon mono_mass 1436.645985854 ChemAxon smiles CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)C2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C67H104O33 ChemAxon inchi InChI=1S/C67H104O33/c1-24-36(73)39(76)45(82)56(89-24)98-52-49(92-27(4)70)26(3)91-60(53(52)99-57-47(84)43(80)48(25(2)90-57)95-55-44(81)37(74)30(71)22-88-55)100-61(87)67-18-17-62(5,6)19-29(67)28-11-12-33-63(7)15-14-35(64(8,23-69)32(63)13-16-65(33,9)66(28,10)20-34(67)72)94-59-51(42(79)41(78)50(96-59)54(85)86)97-58-46(83)40(77)38(75)31(21-68)93-58/h11,23-26,29-53,55-60,68,71-84H,12-22H2,1-10H3,(H,85,86) ChemAxon inchikey NCECUVMWTCHHHY-UHFFFAOYSA-N ChemAxon polar_surface_area 511.95 ChemAxon refractivity 328.85 ChemAxon polarizability 147.33 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 31 ChemAxon donor_count 16 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 85524 Specdb::MsMs 85525 Specdb::MsMs 85526 Specdb::MsMs 147633 Specdb::MsMs 147634 Specdb::MsMs 147635 Specdb::MsMs 2759801 Specdb::MsMs 2759802 Specdb::MsMs 2759803 Specdb::MsMs 2945424 Specdb::MsMs 2945425 Specdb::MsMs 2945426 Specdb::NmrOneD 134978 Specdb::NmrOneD 134979 Specdb::NmrOneD 134980 Specdb::NmrOneD 134981 Specdb::NmrOneD 134982 Specdb::NmrOneD 134983 Specdb::NmrOneD 134984 Specdb::NmrOneD 134985 Specdb::NmrOneD 134986 Specdb::NmrOneD 134987 Specdb::NmrOneD 134988 Specdb::NmrOneD 134989 Specdb::NmrOneD 134990 Specdb::NmrOneD 134991 Specdb::NmrOneD 134992 Specdb::NmrOneD 134993 Specdb::NmrOneD 134994 Specdb::NmrOneD 134995 Specdb::NmrOneD 134996 Specdb::NmrOneD 134997 HMDB36273 #<Reference:0x000055ce31feeed0>