1.0 2010-04-08 22:15:06 UTC 2019-11-26 03:19:08 UTC FDB020561 Camelliasaponin B2 Constituent of Camellia japonica. Camelliasaponin B2 is found in tea and fats and oils. Camelliasaponin B2 C58H90O26 1203.3196 1202.572033052 4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 156317-50-9 C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=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)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C58H90O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-49-40(70)38(68)36(66)28(19-59)77-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9+ MGTOPLIWMNGFCQ-PGGKNCGUSA-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 0.67 ALOGPS logs -2.87 ALOGPS solubility 1.63e+00 g/l ALOGPS melting_point Mp 233.5-235.6° logp -1.2 ChemAxon pka_strongest_acidic 3.23 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 4-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-6-{[4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(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}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1203.3196 ChemAxon mono_mass 1202.572033052 ChemAxon smiles C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=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)C5CCC4(C)C3(C)CC(O)C12CO ChemAxon formula C58H90O26 ChemAxon inchi InChI=1S/C58H90O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-49-40(70)38(68)36(66)28(19-59)77-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9+ ChemAxon inchikey MGTOPLIWMNGFCQ-PGGKNCGUSA-N ChemAxon polar_surface_area 417.5 ChemAxon refractivity 284.89 ChemAxon polarizability 126.49 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 25 ChemAxon donor_count 14 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 43222 Specdb::NmrOneD 43223 Specdb::NmrOneD 43224 Specdb::NmrOneD 43225 Specdb::NmrOneD 43226 Specdb::NmrOneD 43227 Specdb::NmrOneD 43228 Specdb::NmrOneD 43229 Specdb::NmrOneD 43230 Specdb::NmrOneD 43231 Specdb::NmrOneD 43232 Specdb::NmrOneD 43233 Specdb::NmrOneD 43234 Specdb::NmrOneD 43235 Specdb::NmrOneD 43236 Specdb::NmrOneD 43237 Specdb::NmrOneD 43238 Specdb::NmrOneD 43239 Specdb::NmrOneD 43240 Specdb::NmrOneD 43241 Specdb::MsMs 297589 Specdb::MsMs 297590 Specdb::MsMs 297591 Specdb::MsMs 339160 Specdb::MsMs 339161 Specdb::MsMs 339162 Specdb::MsMs 2289744 Specdb::MsMs 2289745 Specdb::MsMs 2289746 Specdb::MsMs 2649036 Specdb::MsMs 2649037 Specdb::MsMs 2649038 HMDB40751 #<Reference:0x000055ce32269ac0> 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