1.0 2010-04-08 22:11:40 UTC 2018-05-29 01:17:03 UTC FDB015140 Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-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)-[xylosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4-acetyl-fucosyl] ester C72H112O37 1569.6375 1568.688244598 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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 287386-83-8 CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)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/C72H112O37/c1-25-38(79)42(83)47(88)61(97-25)106-55-52(100-28(4)75)27(3)99-64(57(55)108-62-49(90)44(85)51(26(2)98-62)103-59-45(86)39(80)31(76)22-95-59)109-66(94)72-18-17-67(5,6)19-30(72)29-11-12-35-68(7)15-14-37(69(8,24-74)34(68)13-16-70(35,9)71(29,10)20-36(72)78)102-65-56(107-63-48(89)43(84)41(82)33(21-73)101-63)53(50(91)54(105-65)58(92)93)104-60-46(87)40(81)32(77)23-96-60/h11,24-27,30-57,59-65,73,76-91H,12-23H2,1-10H3,(H,92,93) GQXBCSUNTDVPNP-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 0.26 ALOGPS logs -2.66 ALOGPS solubility 3.45e+00 g/l ALOGPS logp -3.3 ChemAxon pka_strongest_acidic 3.28 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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1569.6375 ChemAxon mono_mass 1568.688244598 ChemAxon smiles CC1OC(OC2C(OC(C)=O)C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)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 C72H112O37 ChemAxon inchi InChI=1S/C72H112O37/c1-25-38(79)42(83)47(88)61(97-25)106-55-52(100-28(4)75)27(3)99-64(57(55)108-62-49(90)44(85)51(26(2)98-62)103-59-45(86)39(80)31(76)22-95-59)109-66(94)72-18-17-67(5,6)19-30(72)29-11-12-35-68(7)15-14-37(69(8,24-74)34(68)13-16-70(35,9)71(29,10)20-36(72)78)102-65-56(107-63-48(89)43(84)41(82)33(21-73)101-63)53(50(91)54(105-65)58(92)93)104-60-46(87)40(81)32(77)23-96-60/h11,24-27,30-57,59-65,73,76-91H,12-23H2,1-10H3,(H,92,93) ChemAxon inchikey GQXBCSUNTDVPNP-UHFFFAOYSA-N ChemAxon polar_surface_area 570.87 ChemAxon refractivity 355.31 ChemAxon polarizability 157.54 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 35 ChemAxon donor_count 18 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96462 Specdb::MsMs 96463 Specdb::MsMs 96464 Specdb::MsMs 343642 Specdb::MsMs 343643 Specdb::MsMs 343644 Specdb::MsMs 2275170 Specdb::MsMs 2275171 Specdb::MsMs 2275172 Specdb::MsMs 3091016 Specdb::MsMs 3091017 Specdb::MsMs 3091018 Specdb::NmrOneD 135018 Specdb::NmrOneD 135019 Specdb::NmrOneD 135020 Specdb::NmrOneD 135021 Specdb::NmrOneD 135022 Specdb::NmrOneD 135023 Specdb::NmrOneD 135024 Specdb::NmrOneD 135025 Specdb::NmrOneD 135026 Specdb::NmrOneD 135027 Specdb::NmrOneD 135028 Specdb::NmrOneD 135029 Specdb::NmrOneD 135030 Specdb::NmrOneD 135031 Specdb::NmrOneD 135032 Specdb::NmrOneD 135033 Specdb::NmrOneD 135034 Specdb::NmrOneD 135035 Specdb::NmrOneD 135036 Specdb::NmrOneD 135037 HMDB36275 #<Reference:0x000055ce3241e640>