1.0 2010-04-08 22:15:41 UTC 2025-11-19 02:37:25 UTC FDB021422 Melilotoside A Constituent of Melilotus albus (white melilot). Melilotoside A is found in herbs and spices and pulses. Melilotoside A C35H58O7 590.8308 590.41825421 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,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-3-yl]oxy}oxane-3,4,5-triol 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-3,4,5-triol 170663-67-9 CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3 SYUYZPNEOBRDLE-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 Acetals Cyclic alcohols and derivatives Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Pentoses Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pentose monosaccharide Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 4.42 ALOGPS logs -4.75 ALOGPS solubility 1.04e-02 g/l ALOGPS logp 3.75 ChemAxon pka_strongest_acidic 12.25 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac 2-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,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-3-yl]oxy}oxane-3,4,5-triol ChemAxon average_mass 590.8308 ChemAxon mono_mass 590.41825421 ChemAxon smiles CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1 ChemAxon formula C35H58O7 ChemAxon inchi InChI=1S/C35H58O7/c1-30(2)16-21-20-8-9-24-32(4)12-11-26(42-29-28(40)27(39)22(37)18-41-29)33(5,19-36)23(32)10-13-35(24,7)34(20,6)15-14-31(21,3)25(38)17-30/h8,21-29,36-40H,9-19H2,1-7H3 ChemAxon inchikey SYUYZPNEOBRDLE-UHFFFAOYSA-N ChemAxon polar_surface_area 119.61 ChemAxon refractivity 161.65 ChemAxon polarizability 68.85 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 293497 Specdb::MsMs 293498 Specdb::MsMs 293499 Specdb::MsMs 333976 Specdb::MsMs 333977 Specdb::MsMs 333978 Specdb::MsMs 2344973 Specdb::MsMs 2344974 Specdb::MsMs 2344975 Specdb::MsMs 2589769 Specdb::MsMs 2589770 Specdb::MsMs 2589771 Specdb::CMs 47336 Specdb::CMs 282867 Specdb::CMs 418915 Specdb::CMs 418916 Specdb::CMs 418917 Specdb::CMs 418918 Specdb::CMs 418919 Specdb::CMs 418920 Specdb::CMs 418921 Specdb::CMs 418922 Specdb::CMs 418923 Specdb::CMs 418924 Specdb::CMs 418925 Specdb::CMs 418926 Specdb::CMs 418927 Specdb::CMs 418928 Specdb::CMs 418929 Specdb::CMs 418930 Specdb::CMs 418931 Specdb::CMs 418932 Specdb::CMs 418933 Specdb::CMs 418934 Specdb::CMs 418935 Specdb::CMs 418936 Specdb::CMs 418937 HMDB41464 #<Reference:0x000055ce308f5198> Herbs and Spices Unknown generic Pulses Unknown generic