1.0 2010-04-08 22:13:33 UTC 2019-11-26 03:15:48 UTC FDB018173 Licoricesaponin C2 Isolated from roots of Glycyrrhiza uralensis (Chinese licorice). Licoricesaponin C2 is found in herbs and spices. 30-Noroleanane, b-D-glucopyranosiduronic acid deriv. Glycyrrhizin deriv. Licoricesaponin C2 Saponin C2, from licorice C42H62O15 806.9327 806.408871314 (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid 118525-49-8 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21?,22?,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 WPDHECQXVOACTR-GCIJEDABSA-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 Disaccharides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Disaccharide Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 3.16 ALOGPS logs -4.11 ALOGPS solubility 6.26e-02 g/l ALOGPS melting_point Mp 249-251° logp 3.29 ChemAxon pka_strongest_acidic 2.96 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-6-{[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid ChemAxon average_mass 806.9327 ChemAxon mono_mass 806.408871314 ChemAxon smiles CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C=CC2=C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O ChemAxon formula C42H62O15 ChemAxon inchi InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21?,22?,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 ChemAxon inchikey WPDHECQXVOACTR-GCIJEDABSA-N ChemAxon polar_surface_area 249.97 ChemAxon refractivity 199.04 ChemAxon polarizability 84.26 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 788794 Specdb::CMs 788795 Specdb::CMs 788796 Specdb::CMs 788797 Specdb::CMs 788798 Specdb::CMs 788799 Specdb::CMs 788800 Specdb::CMs 788801 Specdb::MsMs 67338 Specdb::MsMs 67339 Specdb::MsMs 67340 Specdb::MsMs 125130 Specdb::MsMs 125131 Specdb::MsMs 125132 Specdb::MsMs 2734322 Specdb::MsMs 2734323 Specdb::MsMs 2734324 Specdb::MsMs 2972049 Specdb::MsMs 2972050 Specdb::MsMs 2972051 HMDB38759 #<Reference:0x000055ce31bc7be0> Herbs and Spices Unknown generic