1.0 2010-04-08 22:15:17 UTC 2019-11-26 03:19:31 UTC FDB020818 Matesaponin 3 Constituent of maté leaf (Ilex paraguariensis). Matesaponin 3 is found in tea and beverages. Araliasaponin X Matesaponin 3 C53H86O22 1075.2367 1074.561074436 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-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-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate 164178-28-3 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3 OOTPRIVIWDPPAS-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 Disaccharides Hydrocarbon derivatives Monocarboxylic acids and derivatives 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 Disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 0.65 ALOGPS logs -3.34 ALOGPS solubility 4.96e-01 g/l ALOGPS logp -0.37 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1,2,6a,6b,9,9,12a-heptamethyl-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 1075.2367 ChemAxon mono_mass 1074.561074436 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C53H86O22 ChemAxon inchi InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3 ChemAxon inchikey OOTPRIVIWDPPAS-UHFFFAOYSA-N ChemAxon polar_surface_area 353.9 ChemAxon refractivity 257.41 ChemAxon polarizability 113.79 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 21 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 300919 Specdb::MsMs 300920 Specdb::MsMs 300921 Specdb::MsMs 343306 Specdb::MsMs 343307 Specdb::MsMs 343308 Specdb::MsMs 2679424 Specdb::MsMs 2679425 Specdb::MsMs 2679426 Specdb::MsMs 3026016 Specdb::MsMs 3026017 Specdb::MsMs 3026018 Specdb::NmrOneD 44282 Specdb::NmrOneD 44283 Specdb::NmrOneD 44284 Specdb::NmrOneD 44285 Specdb::NmrOneD 44286 Specdb::NmrOneD 44287 Specdb::NmrOneD 44288 Specdb::NmrOneD 44289 Specdb::NmrOneD 44290 Specdb::NmrOneD 44291 Specdb::NmrOneD 44292 Specdb::NmrOneD 44293 Specdb::NmrOneD 44294 Specdb::NmrOneD 44295 Specdb::NmrOneD 44296 Specdb::NmrOneD 44297 Specdb::NmrOneD 44298 Specdb::NmrOneD 44299 Specdb::NmrOneD 44300 Specdb::NmrOneD 44301 HMDB40964 #<Reference:0x000055ce328319f8> Beverages Unknown generic Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442