1.0 2010-04-08 22:05:21 UTC 2019-11-26 02:57:22 UTC FDB002368 Camelliasaponin A2 Constituent of Camellia japonica. Camelliasaponin A2 is found in tea and fats and oils. Camelliasaponin A2 C58H92O25 1189.3361 1188.592768494 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid 183183-15-5 C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+ HEZVPSGPLFBHPM-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 Carbonyl compounds 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 Triterpenoids 1-o-glucuronide Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester 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 O-glucuronide O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Pyran Secondary alcohol Triterpene saponin Triterpenoid logp 1.10 ALOGPS logs -3.18 ALOGPS solubility 7.85e-01 g/l ALOGPS melting_point Mp 215.3-217.2° logp -0.26 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-{[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 1189.3361 ChemAxon mono_mass 1188.592768494 ChemAxon smiles C\C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO ChemAxon formula C58H92O25 ChemAxon inchi InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10+ ChemAxon inchikey HEZVPSGPLFBHPM-YSURURNPSA-N ChemAxon polar_surface_area 400.43 ChemAxon refractivity 284.1 ChemAxon polarizability 125.49 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 24 ChemAxon donor_count 14 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 64767 Specdb::MsMs 64768 Specdb::MsMs 64769 Specdb::MsMs 122013 Specdb::MsMs 122014 Specdb::MsMs 122015 Specdb::MsMs 2777393 Specdb::MsMs 2777394 Specdb::MsMs 2777395 Specdb::MsMs 2900682 Specdb::MsMs 2900683 Specdb::MsMs 2900684 Specdb::NmrOneD 17502 Specdb::NmrOneD 17503 Specdb::NmrOneD 17504 Specdb::NmrOneD 17505 Specdb::NmrOneD 17506 Specdb::NmrOneD 17507 Specdb::NmrOneD 17508 Specdb::NmrOneD 17509 Specdb::NmrOneD 17510 Specdb::NmrOneD 17511 Specdb::NmrOneD 17512 Specdb::NmrOneD 17513 Specdb::NmrOneD 17514 Specdb::NmrOneD 17515 Specdb::NmrOneD 17516 Specdb::NmrOneD 17517 Specdb::NmrOneD 17518 Specdb::NmrOneD 17519 Specdb::NmrOneD 17520 Specdb::NmrOneD 17521 HMDB30499 #<Reference:0x000055ce32c6cec8> 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 UDP-glucuronosyltransferase 1-1 P22309 UGT1A1 UDP-glucuronosyltransferase 1-4 P22310 UGT1A4 UDP-glucuronosyltransferase 1-6 P19224 UGT1A6 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9 UDP-glucuronosyltransferase 2B4 P06133 UGT2B4 UDP-glucuronosyltransferase 2B7 P16662 UGT2B7