1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:41 UTC FDB018087 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid Constituent of Sanguisorba officinalis (burnet bloodwort). 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid is found in tea and herbs and spices. C30H44O5 484.6674 484.318874518 (1R,2R,4aS,6aS,6bR,12aS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (1R,2R,4aS,6aS,6bR,12aS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,7,8,8a,11,12,12b,14b-dodecahydropicene-4a-carboxylic acid C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]34C)C2C1(C)O)C(O)=O InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26+,27-,28-,29-,30+/m1/s1 HXCBGVHGWXQGBN-ZJFPBXOQSA-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 Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclohexenone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol Triterpenoid logp 4.88 ALOGPS logs -5.36 ALOGPS solubility 2.13e-03 g/l ALOGPS melting_point Mp 285-287° logp 5.34 ChemAxon pka_strongest_acidic 4.49 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1R,2R,4aS,6aS,6bR,12aS)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 484.6674 ChemAxon mono_mass 484.318874518 ChemAxon smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]34C)C2C1(C)O)C(O)=O ChemAxon formula C30H44O5 ChemAxon inchi InChI=1S/C30H44O5/c1-17-8-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)16-19(31)23-26(4)11-10-21(32)25(2,3)20(26)9-12-28(23,27)6/h16-17,20,22-23,35H,8-15H2,1-7H3,(H,33,34)/t17-,20?,22?,23?,26+,27-,28-,29-,30+/m1/s1 ChemAxon inchikey HXCBGVHGWXQGBN-ZJFPBXOQSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 135.12 ChemAxon polarizability 54.95 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon HMDB38683 #<Reference:0x000055ce31bc6c90> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442