1.0 2010-04-08 22:15:41 UTC 2019-11-26 03:20:22 UTC FDB021424 Melilotoside C Constituent of Melilotus albus (white melilot). Melilotoside C is found in herbs and spices and pulses. 2-Pyridinamine, 5-bromo-6-methyl- 5-Bromo-6-methyl-2-pyridinamine 5-Bromo-6-methylpyridin-2-amine 5-bromo-6-methylpyridin-2-ylamine 6-Amino-3-bromo-2-methylpyridine 6-Amino-3-bromo-2-picoline Melilotoside C C47H78O16 899.1126 898.528986448 2-({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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol 2-({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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol 170678-03-2 CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)C(O)C1O InChI=1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3 HSIIGHDIPGINSY-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 Oligosaccharides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hydrocarbon derivative O-glycosyl compound Oligosaccharide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 2.34 ALOGPS logs -3.80 ALOGPS solubility 1.43e-01 g/l ALOGPS logp 1.26 ChemAxon pka_strongest_acidic 12.03 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-({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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol ChemAxon average_mass 899.1126 ChemAxon mono_mass 898.528986448 ChemAxon smiles CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)CO)C(O)C(O)C1O ChemAxon formula C47H78O16 ChemAxon inchi InChI=1S/C47H78O16/c1-22-31(52)34(55)36(57)39(59-22)62-38-35(56)33(54)26(19-48)60-41(38)63-37-32(53)25(50)20-58-40(37)61-30-12-13-44(5)27(45(30,6)21-49)11-14-47(8)28(44)10-9-23-24-17-42(2,3)18-29(51)43(24,4)15-16-46(23,47)7/h9,22,24-41,48-57H,10-21H2,1-8H3 ChemAxon inchikey HSIIGHDIPGINSY-UHFFFAOYSA-N ChemAxon polar_surface_area 257.68 ChemAxon refractivity 224.93 ChemAxon polarizability 97.93 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 303181 Specdb::MsMs 303182 Specdb::MsMs 303183 Specdb::MsMs 346075 Specdb::MsMs 346076 Specdb::MsMs 346077 Specdb::MsMs 2404247 Specdb::MsMs 2404248 Specdb::MsMs 2404249 Specdb::MsMs 2534745 Specdb::MsMs 2534746 Specdb::MsMs 2534747 HMDB41466 #<Reference:0x000055ce325d7db0> Herbs and Spices Unknown generic Pulses Unknown generic