1.0 2010-04-08 22:05:06 UTC 2025-11-18 22:32:46 UTC FDB001750 (3beta,4alpha,22beta)-22-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid can be found in soy bean, which makes (3beta,4alpha,22beta)-22-[[2-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-23-hydroxyolean-12-en-3-yl o-6-deoxy-alpha-l-mannopyranosyl-(1->2)-o-beta-d-galactopyranosyl-(1->2)-beta-d-glucopyranosiduronic acid a potential biomarker for the consumption of this food product. C60H98O27 1251.4039 1250.62954793 (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 441045-44-9 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26?,27+,28+,29?,30?,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1 GMIGRWUYBKCOSQ-MGVXFCDQSA-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 Fatty acyl glycosides Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Oligosaccharides 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 Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 0.77 ALOGPS logs -3.01 ALOGPS solubility 1.23e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 3.32 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(3S,4R,6aR,6bS,8aR,9R,14bR)-9-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 1251.4039 ChemAxon mono_mass 1250.62954793 ChemAxon smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2CC(C)(C)CC3C4=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(O)=O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC[C@@]23C)[C@H](O)[C@H](O)[C@H]1O ChemAxon formula C60H98O27 ChemAxon inchi InChI=1S/C60H98O27/c1-23-33(64)37(68)43(74)50(78-23)85-46-39(70)35(66)27(20-61)80-52(46)83-32-19-55(3,4)18-26-25-10-11-30-57(6)14-13-31(58(7,22-63)29(57)12-15-60(30,9)59(25,8)17-16-56(26,32)5)82-54-48(42(73)41(72)45(84-54)49(76)77)87-53-47(40(71)36(67)28(21-62)81-53)86-51-44(75)38(69)34(65)24(2)79-51/h10,23-24,26-48,50-54,61-75H,11-22H2,1-9H3,(H,76,77)/t23-,24-,26?,27+,28+,29?,30?,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,48+,50-,51-,52-,53-,54+,56+,57-,58-,59+,60+/m0/s1 ChemAxon inchikey GMIGRWUYBKCOSQ-MGVXFCDQSA-N ChemAxon polar_surface_area 433.05 ChemAxon refractivity 294.04 ChemAxon polarizability 130.46 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 27 ChemAxon donor_count 16 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 57024 Specdb::MsMs 57025 Specdb::MsMs 57026 Specdb::MsMs 112581 Specdb::MsMs 112582 Specdb::MsMs 112583 Specdb::MsMs 3598331 Specdb::MsMs 3598332 Specdb::MsMs 3598333 Specdb::MsMs 3599669 Specdb::MsMs 3599670 Specdb::MsMs 3599671 Soy bean Type 1 specific Glycine max 3847