1.0 2010-04-08 22:15:16 UTC 2019-11-26 03:19:27 UTC FDB020794 Melongoside K Constituent of Solanum melongena (aubergine). Melongoside K is found in fruits and eggplant. Melongoside K C51H82O22 1047.1836 1046.529774308 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol 94696-62-5 CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3 AENUWGNJANYUDQ-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds Delta-5-steroids Hydrocarbon derivatives Ketals O-glycosyl compounds Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Spirostanes and derivatives Tetrahydrofurans Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Delta-5-steroid Glycosyl compound Hydrocarbon derivative Ketal O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Spirostane skeleton Steroidal saponin Tetrahydrofuran Triterpenoid logp 0.11 ALOGPS logs -2.93 ALOGPS solubility 1.22e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 11.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 1047.1836 ChemAxon mono_mass 1046.529774308 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 ChemAxon formula C51H82O22 ChemAxon inchi InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3 ChemAxon inchikey AENUWGNJANYUDQ-UHFFFAOYSA-N ChemAxon polar_surface_area 335.06 ChemAxon refractivity 248.38 ChemAxon polarizability 111.87 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 22 ChemAxon donor_count 12 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 11168 Specdb::MsMs 11169 Specdb::MsMs 11170 Specdb::MsMs 17840 Specdb::MsMs 17841 Specdb::MsMs 17842 Specdb::MsMs 3041872 Specdb::MsMs 3041873 Specdb::MsMs 3041874 Specdb::MsMs 3098290 Specdb::MsMs 3098291 Specdb::MsMs 3098292 Specdb::NmrOneD 44222 Specdb::NmrOneD 44223 Specdb::NmrOneD 44224 Specdb::NmrOneD 44225 Specdb::NmrOneD 44226 Specdb::NmrOneD 44227 Specdb::NmrOneD 44228 Specdb::NmrOneD 44229 Specdb::NmrOneD 44230 Specdb::NmrOneD 44231 Specdb::NmrOneD 44232 Specdb::NmrOneD 44233 Specdb::NmrOneD 44234 Specdb::NmrOneD 44235 Specdb::NmrOneD 44236 Specdb::NmrOneD 44237 Specdb::NmrOneD 44238 Specdb::NmrOneD 44239 Specdb::NmrOneD 44240 Specdb::NmrOneD 44241 HMDB40948 #<Reference:0x000055ce32e06888> Eggplant Type 1 specific Solanum melongena 4111 Fruits Unknown generic