1.0 2010-04-08 22:11:02 UTC 2019-11-26 03:09:25 UTC FDB014013 TR-Saponin A Constituent of Camellia sinensis variety assamica (Assam tea). TR-Saponin A is found in tea. TR-saponin A C52H78O20 1023.1637 1022.508644936 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid 288153-01-5 COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13- VXQCKKNUNHNYPF-KBZHBASMSA-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 16-oxosteroids 6-hydroxysteroids 7-hydroxysteroids Acetals Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Disaccharides Enoate esters Fatty acid esters Hydrocarbon derivatives Methyl esters O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tetracarboxylic acids and derivatives Triterpenoids 1-o-glucuronide 16-oxosteroid 6-hydroxysteroid 7-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Disaccharide Enoate ester Fatty acid ester Fatty acyl Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid Methyl ester O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Pyran Secondary alcohol Steroid Tetracarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 2.79 ALOGPS logs -4.11 ALOGPS solubility 7.88e-02 g/l ALOGPS logp 3 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.4 ChemAxon iupac 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid ChemAxon average_mass 1023.1637 ChemAxon mono_mass 1022.508644936 ChemAxon smiles COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O ChemAxon formula C52H78O20 ChemAxon inchi InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13- ChemAxon inchikey VXQCKKNUNHNYPF-KBZHBASMSA-N ChemAxon polar_surface_area 314.96 ChemAxon refractivity 252.01 ChemAxon polarizability 109.46 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97341 Specdb::MsMs 97342 Specdb::MsMs 97343 Specdb::MsMs 162036 Specdb::MsMs 162037 Specdb::MsMs 162038 Specdb::MsMs 2670789 Specdb::MsMs 2670790 Specdb::MsMs 2670791 Specdb::MsMs 3010566 Specdb::MsMs 3010567 Specdb::MsMs 3010568 HMDB35341 #<Reference:0x000055ce3267b910> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442