1.0 2010-04-08 22:12:38 UTC 2025-11-19 01:49:36 UTC FDB016759 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside Constituent of Sanguisorba officinalis (burnet bloodwort). 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside is found in tea and herbs and spices. 28-Glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside 3b,23-Dihydroxy-12,19(29)-ursadien-28-oic acid 3-O-a-L-arabinopyranoside 28-O-b-D-glucopyranosyl ester C41H64O13 764.9391 764.434692134 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate 356785-73-4 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3 LJCUOMZSVKPSBW-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 Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Steroids and steroid derivatives Triterpenoids Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroid Triterpene saponin Triterpenoid logp 2.21 ALOGPS logs -4.10 ALOGPS solubility 6.05e-02 g/l ALOGPS logp 1.54 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1-methylidene-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate ChemAxon average_mass 764.9391 ChemAxon mono_mass 764.434692134 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C41H64O13 ChemAxon inchi InChI=1S/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3 ChemAxon inchikey LJCUOMZSVKPSBW-UHFFFAOYSA-N ChemAxon polar_surface_area 215.83 ChemAxon refractivity 194.13 ChemAxon polarizability 83.2 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45999 Specdb::MsMs 46000 Specdb::MsMs 46001 Specdb::MsMs 131940 Specdb::MsMs 131941 Specdb::MsMs 131942 Specdb::MsMs 3046195 Specdb::MsMs 3046196 Specdb::MsMs 3046197 Specdb::MsMs 3093922 Specdb::MsMs 3093923 Specdb::MsMs 3093924 Specdb::CMs 782075 Specdb::CMs 782076 Specdb::CMs 782077 Specdb::CMs 782078 Specdb::CMs 782079 Specdb::CMs 782080 Specdb::CMs 782081 Specdb::CMs 782082 Specdb::CMs 782083 Specdb::CMs 782084 Specdb::CMs 782085 Specdb::CMs 782086 Specdb::CMs 782087 Specdb::CMs 782088 Specdb::CMs 782089 Specdb::CMs 782090 HMDB37643 #<Reference:0x000055ce3223c368> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442