1.0 2010-04-08 22:13:44 UTC 2019-11-26 03:16:11 UTC FDB018461 Camellioside B Constituent of Camellia japonica. Camellioside B is found in tea and fats and oils. Camellioside B C55H86O25 1147.2563 1146.545818302 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid 378244-83-8 CC(=O)OC1C(O)C(O)C(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(O)C(=O)CC54C)C3(C)C)OC(C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)OC1CO InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70) LMZLCIKMDCPHLL-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds Acetals Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Fatty acyl glycosides Hydrocarbon derivatives Ketones O-glucuronides O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrans Secondary alcohols Tertiary alcohols 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Fatty acyl Fatty acyl glycoside Glucuronic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydroxy acid Ketone O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Tertiary alcohol Triterpenoid logp 0.79 ALOGPS logs -2.89 ALOGPS solubility 1.48e+00 g/l ALOGPS melting_point Mp 221-224° logp -0.97 ChemAxon pka_strongest_acidic 3.28 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 6-[(8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[5-(acetyloxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoxane-2-carboxylic acid ChemAxon average_mass 1147.2563 ChemAxon mono_mass 1146.545818302 ChemAxon smiles CC(=O)OC1C(O)C(O)C(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(O)C(=O)CC54C)C3(C)C)OC(C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)OC1CO ChemAxon formula C55H86O25 ChemAxon inchi InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70) ChemAxon inchikey LMZLCIKMDCPHLL-UHFFFAOYSA-N ChemAxon polar_surface_area 397.27 ChemAxon refractivity 268.25 ChemAxon polarizability 119.53 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 24 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 55467 Specdb::MsMs 55468 Specdb::MsMs 55469 Specdb::MsMs 110619 Specdb::MsMs 110620 Specdb::MsMs 110621 Specdb::MsMs 2383556 Specdb::MsMs 2383557 Specdb::MsMs 2383558 Specdb::MsMs 2582876 Specdb::MsMs 2582877 Specdb::MsMs 2582878 Specdb::NmrOneD 30322 Specdb::NmrOneD 30323 Specdb::NmrOneD 30324 Specdb::NmrOneD 30325 Specdb::NmrOneD 30326 Specdb::NmrOneD 30327 Specdb::NmrOneD 30328 Specdb::NmrOneD 30329 Specdb::NmrOneD 30330 Specdb::NmrOneD 30331 Specdb::NmrOneD 30332 Specdb::NmrOneD 30333 Specdb::NmrOneD 30334 Specdb::NmrOneD 30335 Specdb::NmrOneD 30336 Specdb::NmrOneD 30337 Specdb::NmrOneD 30338 Specdb::NmrOneD 30339 Specdb::NmrOneD 30340 Specdb::NmrOneD 30341 HMDB38975 #<Reference:0x000055ce3253be38> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442