1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:09 UTC FDB010812 22-Angeloylbarringtogenol C Constituent of Camellia sinensis variety assamica (Assam tea). 22-Angeloylbarringtogenol C is found in tea. 22-Angeloylbarringtogenol C C35H56O6 572.8155 572.407689524 3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate 3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate 200492-43-9 C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10- UBLRZFCEDOUFPK-JMIUGGIZSA-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 homopolycyclic compounds 16-oxosteroids 7-hydroxysteroids Carbonyl compounds Cyclic alcohols and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Primary alcohols Secondary alcohols 16-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Polyol Primary alcohol Secondary alcohol Steroid Triterpenoid logp 5.67 ALOGPS logs -5.00 ALOGPS solubility 5.69e-03 g/l ALOGPS melting_point Mp 230-234° logp 4.95 ChemAxon pka_strongest_acidic 13.63 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac 3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 572.8155 ChemAxon mono_mass 572.407689524 ChemAxon smiles C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO ChemAxon formula C35H56O6 ChemAxon inchi InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10- ChemAxon inchikey UBLRZFCEDOUFPK-JMIUGGIZSA-N ChemAxon polar_surface_area 107.22 ChemAxon refractivity 161.75 ChemAxon polarizability 66.82 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 49914 Specdb::MsMs 49915 Specdb::MsMs 49916 Specdb::MsMs 162141 Specdb::MsMs 162142 Specdb::MsMs 162143 Specdb::MsMs 3038285 Specdb::MsMs 3038286 Specdb::MsMs 3038287 Specdb::MsMs 3106070 Specdb::MsMs 3106071 Specdb::MsMs 3106072 Specdb::CMs 24430 Specdb::CMs 42982 Specdb::CMs 282395 Specdb::CMs 370959 Specdb::CMs 370960 Specdb::CMs 370961 Specdb::CMs 370962 Specdb::CMs 370963 Specdb::CMs 370964 Specdb::CMs 370965 Specdb::CMs 370966 Specdb::CMs 370967 Specdb::CMs 370968 Specdb::CMs 370969 Specdb::CMs 370970 Specdb::CMs 370971 Specdb::CMs 370972 Specdb::CMs 370973 Specdb::CMs 370974 Specdb::CMs 370975 Specdb::CMs 370976 Specdb::CMs 370977 Specdb::CMs 370978 Specdb::CMs 370979 Specdb::CMs 370980 HMDB32835 #<Reference:0x000055ce31cfec20> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442