1.0 2010-04-08 22:11:17 UTC 2019-11-26 03:10:09 UTC FDB014480 Ziziphin Constituent of leaves of Zizyphus jujuba (Chinese date). Ziziphin is found in fruits. Ziziphin Zizyphin C51H80O18 981.1701 980.534465756 3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate 3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate 73667-51-3 CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3 MHCWKKSYGWYURT-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 Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Disaccharides Hydrocarbon derivatives Ketals Naphthalenes Naphthopyrans O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Steroids and steroid derivatives Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Disaccharide Glycosyl compound Hydrocarbon derivative Ketal Naphthalene Naphthopyran O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Steroid Tetrahydrofuran Triterpenoid logp 3.31 ALOGPS logs -4.34 ALOGPS solubility 4.49e-02 g/l ALOGPS melting_point Mp 213-215° logp 3.22 ChemAxon pka_strongest_acidic 12.08 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 3-(acetyloxy)-2-{[7-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-16-yl]oxy}-5-hydroxy-6-methyloxan-4-yl acetate ChemAxon average_mass 981.1701 ChemAxon mono_mass 980.534465756 ChemAxon smiles CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(CC43CO6)OC(CC5(C)OC3OC(C)C(O)C(OC(C)=O)C3OC(C)=O)C=C(C)C)C2(C)C)C(O)C(O)C1O ChemAxon formula C51H80O18 ChemAxon inchi InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3 ChemAxon inchikey MHCWKKSYGWYURT-UHFFFAOYSA-N ChemAxon polar_surface_area 247.82 ChemAxon refractivity 241.3 ChemAxon polarizability 105.4 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 70308 Specdb::MsMs 70309 Specdb::MsMs 70310 Specdb::MsMs 128781 Specdb::MsMs 128782 Specdb::MsMs 128783 Specdb::MsMs 2371097 Specdb::MsMs 2371098 Specdb::MsMs 2371099 Specdb::MsMs 2563827 Specdb::MsMs 2563828 Specdb::MsMs 2563829 HMDB35750 #<Reference:0x000055ce33513270> Fruits Unknown generic