1.0 2010-04-08 22:10:29 UTC 2019-11-26 03:07:53 UTC FDB013028 Melilotin Isolated from flowers of Melilotus alba (white melilot). Melilotin is found in herbs and spices and pulses. Melilotin (glycoside) Melilotin? C54H90O21 1075.2798 1074.597459942 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol 86264-32-6 CC1OC(OC2C(CO)OC(OC3CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)CCC54C)C(C)(C)C3OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24(2)69-46/h10,23-24,26-48,55-67H,11-22H2,1-9H3 IQEJZVREAFVGNP-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 Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Disaccharide Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 1.44 ALOGPS logs -3.30 ALOGPS solubility 5.38e-01 g/l ALOGPS logp 0.058 ChemAxon pka_strongest_acidic 11.68 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol ChemAxon average_mass 1075.2798 ChemAxon mono_mass 1074.597459942 ChemAxon smiles CC1OC(OC2C(CO)OC(OC3CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)CCC54C)C(C)(C)C3OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C54H90O21 ChemAxon inchi InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24(2)69-46/h10,23-24,26-48,55-67H,11-22H2,1-9H3 ChemAxon inchikey IQEJZVREAFVGNP-UHFFFAOYSA-N ChemAxon polar_surface_area 336.83 ChemAxon refractivity 261.61 ChemAxon polarizability 117.17 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78888 Specdb::MsMs 78889 Specdb::MsMs 78890 Specdb::MsMs 139368 Specdb::MsMs 139369 Specdb::MsMs 139370 Specdb::MsMs 2755438 Specdb::MsMs 2755439 Specdb::MsMs 2755440 Specdb::MsMs 2954373 Specdb::MsMs 2954374 Specdb::MsMs 2954375 HMDB34527 #<Reference:0x000055ce30face28> Herbs and Spices Unknown generic Pulses Unknown generic