1.0 2010-04-08 22:11:05 UTC 2019-11-26 03:09:32 UTC FDB014110 Assamsaponin C Constituent of Assam tea (Camellia sinensis variety assamica) seeds. Assamsaponin C is found in tea. Assamsaponin C C59H90O27 1231.3297 1230.566947674 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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 259748-14-6 C\C=C(/C)C(=O)OC1C(O)C2(COC(C)=O)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)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)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)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+ RPFAABJEBARVGF-YSURURNPSA-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 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 Steroids and steroid derivatives Tricarboxylic acids and derivatives Triterpenoids 1-o-glucuronide 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 O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Steroid Tricarboxylic acid or derivatives Triterpene saponin Triterpenoid logp 0.84 ALOGPS logs -3.02 ALOGPS solubility 1.17e+00 g/l ALOGPS melting_point Mp 201-202° logp -1.1 ChemAxon pka_strongest_acidic 3.23 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-({8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-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(O)C2(COC(C)=O)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)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)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)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+ ChemAxon inchikey RPFAABJEBARVGF-YSURURNPSA-N ChemAxon polar_surface_area 423.57 ChemAxon refractivity 289.29 ChemAxon polarizability 128.93 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 25 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 131358 Specdb::NmrOneD 131359 Specdb::NmrOneD 131360 Specdb::NmrOneD 131361 Specdb::NmrOneD 131362 Specdb::NmrOneD 131363 Specdb::NmrOneD 131364 Specdb::NmrOneD 131365 Specdb::NmrOneD 131366 Specdb::NmrOneD 131367 Specdb::NmrOneD 131368 Specdb::NmrOneD 131369 Specdb::NmrOneD 131370 Specdb::NmrOneD 131371 Specdb::NmrOneD 131372 Specdb::NmrOneD 131373 Specdb::NmrOneD 131374 Specdb::NmrOneD 131375 Specdb::NmrOneD 131376 Specdb::NmrOneD 131377 Specdb::MsMs 68256 Specdb::MsMs 68257 Specdb::MsMs 68258 Specdb::MsMs 126243 Specdb::MsMs 126244 Specdb::MsMs 126245 Specdb::MsMs 2765621 Specdb::MsMs 2765622 Specdb::MsMs 2765623 Specdb::MsMs 2942839 Specdb::MsMs 2942840 Specdb::MsMs 2942841 HMDB35430 #<Reference:0x000055ce30a2d010> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442