1.0 2010-04-08 22:15:41 UTC 2025-11-19 02:37:25 UTC FDB021423 Melilotoside B Constituent of Melilotus albus (white melilot). Melilotoside B is found in herbs and spices and pulses. Melilotoside B C41H68O12 752.9714 752.47107764 2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 170663-68-0 CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3 AXJVNOOPMFNEHF-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 Disaccharides Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Disaccharide Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 2.81 ALOGPS logs -4.00 ALOGPS solubility 7.50e-02 g/l ALOGPS logp 1.98 ChemAxon pka_strongest_acidic 12.12 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac 2-[(4,5-dihydroxy-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}oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 752.9714 ChemAxon mono_mass 752.47107764 ChemAxon smiles CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1 ChemAxon formula C41H68O12 ChemAxon inchi InChI=1S/C41H68O12/c1-36(2)16-22-21-8-9-26-38(4)12-11-28(39(5,20-43)25(38)10-13-41(26,7)40(21,6)15-14-37(22,3)27(45)17-36)52-35-33(29(46)23(44)19-50-35)53-34-32(49)31(48)30(47)24(18-42)51-34/h8,22-35,42-49H,9-20H2,1-7H3 ChemAxon inchikey AXJVNOOPMFNEHF-UHFFFAOYSA-N ChemAxon polar_surface_area 198.76 ChemAxon refractivity 194.06 ChemAxon polarizability 83.7 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 317047 Specdb::MsMs 317048 Specdb::MsMs 317049 Specdb::MsMs 363439 Specdb::MsMs 363440 Specdb::MsMs 363441 Specdb::MsMs 2837625 Specdb::MsMs 2837626 Specdb::MsMs 2837627 Specdb::MsMs 2868771 Specdb::MsMs 2868772 Specdb::MsMs 2868773 Specdb::CMs 778231 Specdb::CMs 778232 Specdb::CMs 778233 Specdb::CMs 778234 Specdb::CMs 778235 Specdb::CMs 778236 Specdb::CMs 778237 Specdb::CMs 778238 Specdb::CMs 778239 Specdb::CMs 778240 Specdb::CMs 778241 Specdb::CMs 778242 Specdb::CMs 778243 Specdb::CMs 778244 Specdb::CMs 778245 Specdb::CMs 778246 Specdb::CMs 778247 Specdb::CMs 778248 Specdb::CMs 778249 Specdb::CMs 778250 Specdb::CMs 778251 Specdb::CMs 778252 Specdb::CMs 778253 Specdb::CMs 778254 Specdb::CMs 778255 HMDB41465 #<Reference:0x000055ce31d7c0f8> Herbs and Spices Unknown generic Pulses Unknown generic