1.0 2010-04-08 22:09:17 UTC 2019-11-26 03:04:04 UTC FDB010751 Acetyljujuboside B Constituent of Zizyphus jujuba variety spinosa. Acetyljujuboside B is found in fruits. Acetyljujuboside B C54H86O22 1087.2474 1086.561074436 {3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-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-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate {3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-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-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate 194737-13-8 CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3 JCNHTOHJIDUGID-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 Hydrocarbon derivatives Ketals Monocarboxylic acids and derivatives Naphthalenes Naphthopyrans O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Steroids and steroid derivatives Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Glycosyl compound Hydrocarbon derivative Ketal Monocarboxylic acid or derivatives Naphthalene Naphthopyran O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Steroid Tertiary alcohol Tetrahydrofuran Triterpenoid logp 0.99 ALOGPS logs -3.39 ALOGPS solubility 4.41e-01 g/l ALOGPS melting_point Mp 207-210° logp 0.59 ChemAxon pka_strongest_acidic 11.87 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac {3,4-dihydroxy-6-[(5-hydroxy-2-{[16-hydroxy-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-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}methyl acetate ChemAxon average_mass 1087.2474 ChemAxon mono_mass 1086.561074436 ChemAxon smiles CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC(C)=O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C54H86O22 ChemAxon inchi InChI=1S/C54H86O22/c1-23(2)16-26-17-52(9,65)44-27-10-11-32-50(7)14-13-33(49(5,6)31(50)12-15-51(32,8)53(27)21-54(44,76-26)69-22-53)72-47-43(75-46-40(64)37(61)34(58)24(3)70-46)41(29(57)19-68-47)73-48-42(74-45-39(63)35(59)28(56)18-67-45)38(62)36(60)30(71-48)20-66-25(4)55/h16,24,26-48,56-65H,10-15,17-22H2,1-9H3 ChemAxon inchikey JCNHTOHJIDUGID-UHFFFAOYSA-N ChemAxon polar_surface_area 320.9 ChemAxon refractivity 260.15 ChemAxon polarizability 114.92 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 21 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11192 Specdb::MsMs 11193 Specdb::MsMs 11194 Specdb::MsMs 17864 Specdb::MsMs 17865 Specdb::MsMs 17866 Specdb::MsMs 2375663 Specdb::MsMs 2375664 Specdb::MsMs 2375665 Specdb::MsMs 2559696 Specdb::MsMs 2559697 Specdb::MsMs 2559698 HMDB32781 #<Reference:0x000055ce32a355b0> Fruits Unknown generic