1.0 2010-04-08 22:11:48 UTC 2019-11-26 03:11:32 UTC FDB015375 Assamsaponin G Constituent of Assam tea (Camellia sinensis variety assamica) seeds. Assamsaponin G is found in tea. Assamsaponin G C60H92O28 1261.3557 1260.57751236 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-trihydroxy-6-(hydroxymethyl)oxan-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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 316157-16-1 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)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C InChI=1S/C60H92O28/c1-10-24(2)50(78)88-47-48(80-25(3)65)60(23-64)27(17-55(47,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)67)83-54-46(87-52-41(74)39(72)37(70)30(20-62)82-52)43(42(75)44(85-54)49(76)77)84-53-45(35(68)28(66)21-79-53)86-51-40(73)38(71)36(69)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,64,66-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10- QOKFVEFNMFPQEC-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 0.65 ALOGPS logs -2.87 ALOGPS solubility 1.71e+00 g/l ALOGPS melting_point Mp 187.7-188.5° logp -1.7 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-trihydroxy-6-(hydroxymethyl)oxan-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 1261.3557 ChemAxon mono_mass 1260.57751236 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)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC34C)C2CC1(C)C ChemAxon formula C60H92O28 ChemAxon inchi InChI=1S/C60H92O28/c1-10-24(2)50(78)88-47-48(80-25(3)65)60(23-64)27(17-55(47,4)5)26-11-12-32-56(6)15-14-34(57(7,22-63)31(56)13-16-58(32,8)59(26,9)18-33(60)67)83-54-46(87-52-41(74)39(72)37(70)30(20-62)82-52)43(42(75)44(85-54)49(76)77)84-53-45(35(68)28(66)21-79-53)86-51-40(73)38(71)36(69)29(19-61)81-51/h10-11,22,27-48,51-54,61-62,64,66-75H,12-21,23H2,1-9H3,(H,76,77)/b24-10- ChemAxon inchikey QOKFVEFNMFPQEC-VROXFSQNSA-N ChemAxon polar_surface_area 443.8 ChemAxon refractivity 295.25 ChemAxon polarizability 131.55 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 26 ChemAxon donor_count 14 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 136310 Specdb::NmrOneD 136311 Specdb::NmrOneD 136312 Specdb::NmrOneD 136313 Specdb::NmrOneD 136314 Specdb::NmrOneD 136315 Specdb::NmrOneD 136316 Specdb::NmrOneD 136317 Specdb::NmrOneD 136318 Specdb::NmrOneD 136319 Specdb::NmrOneD 136320 Specdb::NmrOneD 136321 Specdb::NmrOneD 136322 Specdb::NmrOneD 136323 Specdb::NmrOneD 136324 Specdb::NmrOneD 136325 Specdb::NmrOneD 136326 Specdb::NmrOneD 136327 Specdb::NmrOneD 136328 Specdb::NmrOneD 136329 Specdb::MsMs 109293 Specdb::MsMs 109294 Specdb::MsMs 109295 Specdb::MsMs 176703 Specdb::MsMs 176704 Specdb::MsMs 176705 Specdb::MsMs 2735507 Specdb::MsMs 2735508 Specdb::MsMs 2735509 Specdb::MsMs 2973069 Specdb::MsMs 2973070 Specdb::MsMs 2973071 HMDB36481 #<Reference:0x000055ce334f3970> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442