1.0 2010-04-08 22:14:00 UTC 2025-11-19 02:15:27 UTC FDB018882 Soyasapogenol B 3-O-b-D-glucuronide Constituent of the seeds of Trifolium incarnatum (crimson clover). Soyasapogenol B 3-O-b-D-glucuronide is found in tea. Soyasapogenol B 3-glucuronide Soyasapogenol B 3-O-b-D-glucuronopyranoside C36H58O9 634.8403 634.408083454 3,4,5-trihydroxy-6-{[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-2-carboxylic acid 3,4,5-trihydroxy-6-{[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-2-carboxylic acid 99541-89-6 CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43) NARQRJFIZNOSJV-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Steroids and steroid derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monosaccharide O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 4.03 ALOGPS logs -4.68 ALOGPS solubility 1.32e-02 g/l ALOGPS logp 3.44 ChemAxon pka_strongest_acidic 3.52 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac 3,4,5-trihydroxy-6-{[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-2-carboxylic acid ChemAxon average_mass 634.8403 ChemAxon mono_mass 634.408083454 ChemAxon smiles CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1 ChemAxon formula C36H58O9 ChemAxon inchi InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43) ChemAxon inchikey NARQRJFIZNOSJV-UHFFFAOYSA-N ChemAxon polar_surface_area 156.91 ChemAxon refractivity 167.48 ChemAxon polarizability 72.51 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 592722 Specdb::CMs 592723 Specdb::CMs 592724 Specdb::CMs 592725 Specdb::CMs 592726 Specdb::CMs 592727 Specdb::CMs 592728 Specdb::CMs 592729 Specdb::CMs 592730 Specdb::CMs 592731 Specdb::CMs 592732 Specdb::CMs 592733 Specdb::CMs 592734 Specdb::CMs 592735 Specdb::CMs 592736 Specdb::CMs 592737 Specdb::CMs 592738 Specdb::CMs 592739 Specdb::CMs 592740 Specdb::CMs 592741 Specdb::CMs 592742 Specdb::CMs 592743 Specdb::CMs 592744 Specdb::CMs 592745 Specdb::CMs 592746 Specdb::MsMs 6659 Specdb::MsMs 6660 Specdb::MsMs 6661 Specdb::MsMs 7796 Specdb::MsMs 7797 Specdb::MsMs 7798 Specdb::MsMs 8909 Specdb::MsMs 8910 Specdb::MsMs 8911 Specdb::MsMs 13331 Specdb::MsMs 13332 Specdb::MsMs 13333 Specdb::MsMs 14468 Specdb::MsMs 14469 Specdb::MsMs 14470 Specdb::MsMs 15581 Specdb::MsMs 15582 Specdb::MsMs 15583 Specdb::MsMs 2436988 Specdb::MsMs 2436989 Specdb::MsMs 2436990 Specdb::MsMs 2528646 Specdb::MsMs 2528647 Specdb::MsMs 2528648 HMDB39329 #<Reference:0x000055ce2f4bef08> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442