1.0 2010-04-08 22:15:35 UTC 2019-11-26 03:20:09 UTC FDB021278 Matesaponin 5 Constituent of maté leaf (Ilex paraguariensis). Matesaponin 5 is found in tea. Matesaponin 5 C65H106O31 1383.5185 1382.671806674 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-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 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-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 178330-60-4 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(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-49(82)44(77)40(73)32(91-58)23-86-54-50(83)45(78)52(31(21-68)90-54)94-57-48(81)43(76)39(72)30(20-67)89-57)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)92-59-53(95-55-46(79)41(74)37(70)26(3)87-55)51(28(69)22-85-59)93-56-47(80)42(75)38(71)29(19-66)88-56/h9,24-26,28-59,66-83H,10-23H2,1-8H3 KQIHCENNAZOODK-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 O-glycosyl compounds Oligosaccharides 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 O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Triterpene saponin Triterpenoid logp 0.09 ALOGPS logs -2.76 ALOGPS solubility 2.39e+00 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 11.61 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-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 1383.5185 ChemAxon mono_mass 1382.671806674 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(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C65H106O31 ChemAxon inchi InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-49(82)44(77)40(73)32(91-58)23-86-54-50(83)45(78)52(31(21-68)90-54)94-57-48(81)43(76)39(72)30(20-67)89-57)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)92-59-53(95-55-46(79)41(74)37(70)26(3)87-55)51(28(69)22-85-59)93-56-47(80)42(75)38(71)29(19-66)88-56/h9,24-26,28-59,66-83H,10-23H2,1-8H3 ChemAxon inchikey KQIHCENNAZOODK-UHFFFAOYSA-N ChemAxon polar_surface_area 491.97 ChemAxon refractivity 320.69 ChemAxon polarizability 144.33 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 30 ChemAxon donor_count 18 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 324043 Specdb::MsMs 324044 Specdb::MsMs 324045 Specdb::MsMs 372364 Specdb::MsMs 372365 Specdb::MsMs 372366 Specdb::MsMs 2826850 Specdb::MsMs 2826851 Specdb::MsMs 2826852 Specdb::MsMs 2856094 Specdb::MsMs 2856095 Specdb::MsMs 2856096 Specdb::NmrOneD 46402 Specdb::NmrOneD 46403 Specdb::NmrOneD 46404 Specdb::NmrOneD 46405 Specdb::NmrOneD 46406 Specdb::NmrOneD 46407 Specdb::NmrOneD 46408 Specdb::NmrOneD 46409 Specdb::NmrOneD 46410 Specdb::NmrOneD 46411 Specdb::NmrOneD 46412 Specdb::NmrOneD 46413 Specdb::NmrOneD 46414 Specdb::NmrOneD 46415 Specdb::NmrOneD 46416 Specdb::NmrOneD 46417 Specdb::NmrOneD 46418 Specdb::NmrOneD 46419 Specdb::NmrOneD 46420 Specdb::NmrOneD 46421 HMDB41355 #<Reference:0x000055ce32057868> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442