1.0 2010-04-08 22:05:06 UTC 2019-11-26 02:56:39 UTC FDB001751 3-O-(beta-D-Glucopyranosyl)-soyasapogenol B 3-o-(beta-d-glucopyranosyl)-soyasapogenol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-o-(beta-d-glucopyranosyl)-soyasapogenol b can be found in soy bean, which makes 3-o-(beta-d-glucopyranosyl)-soyasapogenol b a potential biomarker for the consumption of this food product. C36H60O8 620.8568 620.428818896 (2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-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}-6-(hydroxymethyl)oxane-3,4,5-triol (2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-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}-6-(hydroxymethyl)oxane-3,4,5-triol 181998-75-4 CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@@]34C)C2C1 InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1 SOMDRJIVEKIXDG-DNKSPJKBSA-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 Cyclic alcohols and derivatives Hexoses Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Cyclic alcohol Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Monosaccharide O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 4.01 ALOGPS logs -4.70 ALOGPS solubility 1.24e-02 g/l ALOGPS logp 3.12 ChemAxon pka_strongest_acidic 12.21 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac (2R,3R,4S,5S,6R)-2-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-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}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 620.8568 ChemAxon mono_mass 620.428818896 ChemAxon smiles CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@@]34C)C2C1 ChemAxon formula C36H60O8 ChemAxon inchi InChI=1S/C36H60O8/c1-31(2)16-21-20-8-9-24-33(4)12-11-26(44-30-29(42)28(41)27(40)22(18-37)43-30)34(5,19-38)23(33)10-13-36(24,7)35(20,6)15-14-32(21,3)25(39)17-31/h8,21-30,37-42H,9-19H2,1-7H3/t21?,22-,23?,24?,25-,26+,27-,28+,29-,30+,32-,33+,34+,35-,36-/m1/s1 ChemAxon inchikey SOMDRJIVEKIXDG-DNKSPJKBSA-N ChemAxon polar_surface_area 139.84 ChemAxon refractivity 167.61 ChemAxon polarizability 71.57 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72093 Specdb::MsMs 72094 Specdb::MsMs 72095 Specdb::MsMs 130908 Specdb::MsMs 130909 Specdb::MsMs 130910 Specdb::MsMs 3598334 Specdb::MsMs 3598335 Specdb::MsMs 3598336 Specdb::MsMs 3598337 Specdb::MsMs 3598338 Specdb::MsMs 3598339 Soy bean Type 1 specific Glycine max 3847