1.0 2010-04-08 22:15:16 UTC 2019-11-26 03:19:27 UTC FDB020790 Jujubasaponin VI Constituent of Zizyphus jujuba (Chinese date). Jujubasaponin VI is found in fruits. Jujubasaponin VI C42H68O14 796.9809 796.460906884 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 146445-94-5 CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3 UVECFACYEYHBAX-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds Dialkyl ethers Disaccharides Furans Furofurans Furopyrans Hydrocarbon derivatives Ketals Naphthalenes Naphthopyrans O-glycosyl compounds Oxacyclic compounds Oxanes Oxasteroids and derivatives Polyols Primary alcohols Pyrans Secondary alcohols Tertiary alcohols Tetrahydrofurans 17-oxasteroid Acetal Alcohol Aliphatic heteropolycyclic compound Dialkyl ether Disaccharide Ether Furan Furofuran Furopyran Glycosyl compound Hydrocarbon derivative Ketal Naphthalene Naphthopyran O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tertiary alcohol Tetrahydrofuran Triterpenoid logp 2.36 ALOGPS logs -3.98 ALOGPS solubility 8.32e-02 g/l ALOGPS logp 1.6 ChemAxon pka_strongest_acidic 12.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol ChemAxon average_mass 796.9809 ChemAxon mono_mass 796.460906884 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O ChemAxon formula C42H68O14 ChemAxon inchi InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3 ChemAxon inchikey UVECFACYEYHBAX-UHFFFAOYSA-N ChemAxon polar_surface_area 206.22 ChemAxon refractivity 196.78 ChemAxon polarizability 86.72 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11300 Specdb::MsMs 11301 Specdb::MsMs 11302 Specdb::MsMs 17972 Specdb::MsMs 17973 Specdb::MsMs 17974 Specdb::MsMs 2262178 Specdb::MsMs 2262179 Specdb::MsMs 2262180 Specdb::MsMs 3079530 Specdb::MsMs 3079531 Specdb::MsMs 3079532 Specdb::CMs 787570 Specdb::CMs 787571 Specdb::CMs 787572 Specdb::CMs 787573 Specdb::CMs 787574 Specdb::CMs 787575 Specdb::CMs 787576 HMDB40946 #<Reference:0x000055ce323bc378> Fruits Unknown generic