1.0 2010-04-08 22:12:58 UTC 2019-11-26 03:14:29 UTC FDB017228 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside Constituent of Sanguisorba officinalis (burnet bloodwort). 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside is found in tea and herbs and spices. 19(29)-Dehydroursolic acid 3-arabinoside 28-glucosyl ester 28-Glucosyl-19(29)-dehydroursolic acid 3-arabinoside 3b-Hydroxy-12,19(29)-ursadien-28-oic acid 3-O-a-L-arabinopyranoside 28-O-b-D-glucopyranosyl ester C41H64O12 748.9397 748.439777512 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-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 2,6a,6b,9,9,12a-hexamethyl-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 356785-72-3 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3 TXWFEKCXGJREKU-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 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 Triterpene saponin Triterpenoid logp 3.29 ALOGPS logs -4.40 ALOGPS solubility 2.95e-02 g/l ALOGPS logp 2.83 ChemAxon pka_strongest_acidic 11.92 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2,6a,6b,9,9,12a-hexamethyl-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 748.9397 ChemAxon mono_mass 748.439777512 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1=C)C(=O)OC1OC(CO)C(O)C(O)C1O ChemAxon formula C41H64O12 ChemAxon inchi InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3 ChemAxon inchikey TXWFEKCXGJREKU-UHFFFAOYSA-N ChemAxon polar_surface_area 195.6 ChemAxon refractivity 192.36 ChemAxon polarizability 83.11 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7499 Specdb::MsMs 7500 Specdb::MsMs 7501 Specdb::MsMs 14171 Specdb::MsMs 14172 Specdb::MsMs 14173 Specdb::MsMs 2316107 Specdb::MsMs 2316108 Specdb::MsMs 2316109 Specdb::MsMs 2622848 Specdb::MsMs 2622849 Specdb::MsMs 2622850 Specdb::CMs 777360 Specdb::CMs 777361 Specdb::CMs 777362 Specdb::CMs 777363 Specdb::CMs 777364 Specdb::CMs 777365 Specdb::CMs 777366 Specdb::CMs 777367 Specdb::CMs 777368 Specdb::CMs 777369 Specdb::CMs 777370 Specdb::CMs 777371 Specdb::CMs 777372 Specdb::CMs 777373 Specdb::CMs 777374 Specdb::CMs 777375 Specdb::CMs 777376 Specdb::CMs 777377 Specdb::CMs 777378 Specdb::CMs 777379 Specdb::CMs 777380 Specdb::CMs 777381 Specdb::CMs 777382 Specdb::CMs 777383 Specdb::CMs 777384 HMDB38019 #<Reference:0x000055ce32fb02d8> 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