1.0 2010-04-08 22:09:39 UTC 2019-11-26 03:04:56 UTC FDB011444 Theasaponin E1 Constituent of Japanese tea (Camellia sinensis) seeds. Theasaponin E1 is found in tea. Theasaponin E1 C59H90O27 1231.3297 1230.566947674 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 220114-28-3 C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10- WWVKOCDDDWJQLC-VROXFSQNSA-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 7-hydroxysteroids Acetals Aldehydes Beta hydroxy acids and derivatives Carboxylic acids Cyclic alcohols and derivatives Enoate esters Fatty acid esters Fatty acyl glycosides Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide 16-oxosteroid 7-hydroxysteroid Acetal Alcohol Aldehyde Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Enoate ester Fatty acid ester Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Hydroxysteroid O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Polyol Primary alcohol Pyran Secondary alcohol Steroid Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.86 ALOGPS logs -3.04 ALOGPS solubility 1.12e+00 g/l ALOGPS melting_point Mp 246-248° logp -1.1 ChemAxon pka_strongest_acidic 3.23 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[9-(acetyloxy)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(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}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1231.3297 ChemAxon mono_mass 1230.566947674 ChemAxon smiles C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C ChemAxon formula C59H90O27 ChemAxon inchi InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10- ChemAxon inchikey WWVKOCDDDWJQLC-VROXFSQNSA-N ChemAxon polar_surface_area 423.57 ChemAxon refractivity 289.29 ChemAxon polarizability 127.12 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 25 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 74586 Specdb::MsMs 74587 Specdb::MsMs 74588 Specdb::MsMs 134010 Specdb::MsMs 134011 Specdb::MsMs 134012 Specdb::MsMs 2816803 Specdb::MsMs 2816804 Specdb::MsMs 2816805 Specdb::MsMs 2888119 Specdb::MsMs 2888120 Specdb::MsMs 2888121 Specdb::NmrOneD 119778 Specdb::NmrOneD 119779 Specdb::NmrOneD 119780 Specdb::NmrOneD 119781 Specdb::NmrOneD 119782 Specdb::NmrOneD 119783 Specdb::NmrOneD 119784 Specdb::NmrOneD 119785 Specdb::NmrOneD 119786 Specdb::NmrOneD 119787 Specdb::NmrOneD 119788 Specdb::NmrOneD 119789 Specdb::NmrOneD 119790 Specdb::NmrOneD 119791 Specdb::NmrOneD 119792 Specdb::NmrOneD 119793 Specdb::NmrOneD 119794 Specdb::NmrOneD 119795 Specdb::NmrOneD 119796 Specdb::NmrOneD 119797 HMDB33410 #<Reference:0x000055ce3224bca0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442