1.0 2010-04-08 22:15:11 UTC 2019-11-26 03:19:17 UTC FDB020674 Caraganoside A Constituent of Aralia elata (Japanese angelica tree). Caraganoside A is found in green vegetables. Caraganoside A Elatoside F Tarasaponin VII C52H84O21 1045.2108 1044.55050975 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 144118-18-3 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3 MLIQJRVPWRKGIO-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 Carbonyl compounds Carboxylic acid esters Disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 1.16 ALOGPS logs -3.38 ALOGPS solubility 4.37e-01 g/l ALOGPS melting_point Mp 212.5-214° logp 0.27 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 1045.2108 ChemAxon mono_mass 1044.55050975 ChemAxon smiles CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C52H84O21 ChemAxon inchi InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-39(64)36(61)34(59)28(20-54)69-44)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)70-45-41(72-42-37(62)32(57)25(55)21-66-42)40(26(56)22-67-45)71-43-38(63)35(60)33(58)27(19-53)68-43/h8,24-45,53-64H,9-22H2,1-7H3 ChemAxon inchikey MLIQJRVPWRKGIO-UHFFFAOYSA-N ChemAxon polar_surface_area 333.67 ChemAxon refractivity 251.37 ChemAxon polarizability 110.89 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 20 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 311206 Specdb::MsMs 311207 Specdb::MsMs 311208 Specdb::MsMs 356119 Specdb::MsMs 356120 Specdb::MsMs 356121 Specdb::MsMs 2308398 Specdb::MsMs 2308399 Specdb::MsMs 2308400 Specdb::MsMs 2653793 Specdb::MsMs 2653794 Specdb::MsMs 2653795 HMDB40849 #<Reference:0x000055ce33045b08> Green vegetables Unknown generic