1.0 2010-04-08 22:09:19 UTC 2019-11-26 03:04:08 UTC FDB010809 (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al Constituent of Assam tea (Camellia sinensis variety assamica). (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al is found in tea. (3b,16a,21b,22a)-12-Oleanene-3,16,21,23,28-pentol-22-angeloyloxy-23-al C35H54O7 586.7991 586.386954082 9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate 9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2E)-2-methylbut-2-enoate 200492-42-8 C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+ IQYIDEWXVLGTDZ-AWQFTUOYSA-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 Aldehydes 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 Aldehyde 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 4.78 ALOGPS logs -5.03 ALOGPS solubility 5.48e-03 g/l ALOGPS melting_point Mp 186-189° logp 3.99 ChemAxon pka_strongest_acidic 13.58 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 9-formyl-3,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 586.7991 ChemAxon mono_mass 586.386954082 ChemAxon smiles C\C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC4(C)C3(C)CC(O)C12CO ChemAxon formula C35H54O7 ChemAxon inchi InChI=1S/C35H54O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,18,22-28,37-40H,11-17,19H2,1-8H3/b20-9+ ChemAxon inchikey IQYIDEWXVLGTDZ-AWQFTUOYSA-N ChemAxon polar_surface_area 124.29 ChemAxon refractivity 162.54 ChemAxon polarizability 66.96 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14751 Specdb::CMs 42980 Specdb::CMs 282783 Specdb::CMs 411151 Specdb::CMs 411152 Specdb::CMs 411153 Specdb::CMs 411154 Specdb::CMs 411155 Specdb::CMs 411156 Specdb::CMs 411157 Specdb::CMs 411158 Specdb::CMs 411159 Specdb::CMs 411160 Specdb::CMs 411161 Specdb::CMs 411162 Specdb::CMs 411163 Specdb::CMs 411164 Specdb::CMs 411165 Specdb::CMs 411166 Specdb::CMs 411167 Specdb::CMs 411168 Specdb::CMs 411169 Specdb::CMs 411170 Specdb::CMs 411171 Specdb::CMs 411172 Specdb::MsMs 74697 Specdb::MsMs 74698 Specdb::MsMs 74699 Specdb::MsMs 134157 Specdb::MsMs 134158 Specdb::MsMs 134159 Specdb::MsMs 3058255 Specdb::MsMs 3058256 Specdb::MsMs 3058257 Specdb::MsMs 3112859 Specdb::MsMs 3112860 Specdb::MsMs 3112861 HMDB32832 #<Reference:0x000055ce3242be80> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442