1.0 2010-04-08 22:10:51 UTC 2019-11-26 03:08:52 UTC FDB013682 Jujuboside A Isolated from seeds of Zizyphus jujuba (Chinese date). Jujuboside A is found in fruits. Jujuboside A C58H94O26 1207.3514 1206.60333318 2-[(4-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-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}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(4-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-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}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 194851-84-8 CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3 KVKRFLVYJLIZFD-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 Hydrocarbon derivatives Ketals Naphthalenes Naphthopyrans O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Glycosyl compound Hydrocarbon derivative Ketal Naphthalene Naphthopyran O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tertiary alcohol Tetrahydrofuran Triterpenoid logp -0.09 ALOGPS logs -2.75 ALOGPS solubility 2.16e+00 g/l ALOGPS melting_point Mp 211-216° logp -1.6 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(4-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-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}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 1207.3514 ChemAxon mono_mass 1206.60333318 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(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C58H94O26 ChemAxon inchi InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3 ChemAxon inchikey KVKRFLVYJLIZFD-UHFFFAOYSA-N ChemAxon polar_surface_area 393.98 ChemAxon refractivity 283.41 ChemAxon polarizability 127.75 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 26 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11654 Specdb::MsMs 11655 Specdb::MsMs 11656 Specdb::MsMs 18326 Specdb::MsMs 18327 Specdb::MsMs 18328 Specdb::MsMs 2380401 Specdb::MsMs 2380402 Specdb::MsMs 2380403 Specdb::MsMs 2557845 Specdb::MsMs 2557846 Specdb::MsMs 2557847 Specdb::NmrOneD 115138 Specdb::NmrOneD 115139 Specdb::NmrOneD 115140 Specdb::NmrOneD 115141 Specdb::NmrOneD 115142 Specdb::NmrOneD 115143 Specdb::NmrOneD 115144 Specdb::NmrOneD 115145 Specdb::NmrOneD 115146 Specdb::NmrOneD 115147 Specdb::NmrOneD 115148 Specdb::NmrOneD 115149 Specdb::NmrOneD 115150 Specdb::NmrOneD 115151 Specdb::NmrOneD 115152 Specdb::NmrOneD 115153 Specdb::NmrOneD 115154 Specdb::NmrOneD 115155 Specdb::NmrOneD 115156 Specdb::NmrOneD 115157 HMDB32779 #<Reference:0x000055ce33378690> Fruits Unknown generic