1.0 2010-04-08 22:15:17 UTC 2019-11-26 03:19:31 UTC FDB020819 Matesaponin 4 Constituent of maté leaf (Ilex paraguariensis). Matesaponin 4 is found in tea. Matesaponin 4 C59H96O26 1221.3779 1220.618983244 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-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-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-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 164178-29-4 CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3 KIDKFTVXSGGWRY-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 0.55 ALOGPS logs -3.07 ALOGPS solubility 1.04e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 11.67 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 10-[(5-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-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 1221.3779 ChemAxon mono_mass 1220.618983244 ChemAxon smiles CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C59H96O26 ChemAxon inchi InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3 ChemAxon inchikey KIDKFTVXSGGWRY-UHFFFAOYSA-N ChemAxon polar_surface_area 412.82 ChemAxon refractivity 288.28 ChemAxon polarizability 126.19 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 25 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 44302 Specdb::NmrOneD 44303 Specdb::NmrOneD 44304 Specdb::NmrOneD 44305 Specdb::NmrOneD 44306 Specdb::NmrOneD 44307 Specdb::NmrOneD 44308 Specdb::NmrOneD 44309 Specdb::NmrOneD 44310 Specdb::NmrOneD 44311 Specdb::NmrOneD 44312 Specdb::NmrOneD 44313 Specdb::NmrOneD 44314 Specdb::NmrOneD 44315 Specdb::NmrOneD 44316 Specdb::NmrOneD 44317 Specdb::NmrOneD 44318 Specdb::NmrOneD 44319 Specdb::NmrOneD 44320 Specdb::NmrOneD 44321 Specdb::MsMs 317176 Specdb::MsMs 317177 Specdb::MsMs 317178 Specdb::MsMs 363595 Specdb::MsMs 363596 Specdb::MsMs 363597 Specdb::MsMs 2402819 Specdb::MsMs 2402820 Specdb::MsMs 2402821 Specdb::MsMs 2533008 Specdb::MsMs 2533009 Specdb::MsMs 2533010 HMDB40965 #<Reference:0x000055ce330ec5c0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442