1.0 2010-04-08 22:11:05 UTC 2019-11-26 03:09:32 UTC FDB014109 Assamsaponin B Constituent of Assam tea (Camellia sinensis variety assamica). Assamsaponin B is found in tea. Assamsaponin B C61H92O28 1273.3664 1272.57751236 6-{[8,9-bis(acetyloxy)-4-formyl-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-{[8,9-bis(acetyloxy)-4-formyl-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 259748-07-7 C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(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)OC(C)=O InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11- XXBBBGNRVPIJLB-GATIEOLUSA-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 Dicarboxylic acids 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 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 Dicarboxylic acid or derivatives 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 Triterpene saponin Triterpenoid logp 1.27 ALOGPS logs -3.33 ALOGPS solubility 6.01e-01 g/l ALOGPS melting_point Mp 199-200° logp -0.63 ChemAxon pka_strongest_acidic 3.23 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-{[8,9-bis(acetyloxy)-4-formyl-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 1273.3664 ChemAxon mono_mass 1272.57751236 ChemAxon smiles C\C=C(\C)C(=O)OC1C(OC(C)=O)C2(CO)C(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)OC(C)=O ChemAxon formula C61H92O28 ChemAxon inchi InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11- ChemAxon inchikey XXBBBGNRVPIJLB-GATIEOLUSA-N ChemAxon polar_surface_area 429.64 ChemAxon refractivity 298.44 ChemAxon polarizability 132.31 ChemAxon rotatable_bond_count 19 ChemAxon acceptor_count 25 ChemAxon donor_count 12 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 63051 Specdb::MsMs 63052 Specdb::MsMs 63053 Specdb::MsMs 119925 Specdb::MsMs 119926 Specdb::MsMs 119927 Specdb::MsMs 2725304 Specdb::MsMs 2725305 Specdb::MsMs 2725306 Specdb::MsMs 2956059 Specdb::MsMs 2956060 Specdb::MsMs 2956061 Specdb::NmrOneD 131338 Specdb::NmrOneD 131339 Specdb::NmrOneD 131340 Specdb::NmrOneD 131341 Specdb::NmrOneD 131342 Specdb::NmrOneD 131343 Specdb::NmrOneD 131344 Specdb::NmrOneD 131345 Specdb::NmrOneD 131346 Specdb::NmrOneD 131347 Specdb::NmrOneD 131348 Specdb::NmrOneD 131349 Specdb::NmrOneD 131350 Specdb::NmrOneD 131351 Specdb::NmrOneD 131352 Specdb::NmrOneD 131353 Specdb::NmrOneD 131354 Specdb::NmrOneD 131355 Specdb::NmrOneD 131356 Specdb::NmrOneD 131357 HMDB35429 #<Reference:0x00007f093c170da8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442