1.0 2010-04-08 22:11:57 UTC 2019-11-26 03:11:55 UTC FDB015605 Ursolic acid lactone Isolated from Helichrysum italicum (curry plant). Ursolic acid lactone is found in tea and herbs and spices. 3b-Hydroxy-28,13-ursanolide Ursolic acid lactone C30H48O3 456.7003 456.360345402 (1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one (1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one 29428-70-4 [H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1 JGZVNQDYYGVIBP-DCIJUUGPSA-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 heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Gamma butyrolactone Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Secondary alcohol Tetrahydrofuran Triterpenoid logp 5.89 ALOGPS logs -6.86 ALOGPS solubility 6.30e-05 g/l ALOGPS melting_point Mp 253° logp 6.57 ChemAxon pka_strongest_acidic 19.49 ChemAxon pka_strongest_basic -0.84 ChemAxon iupac (1S,4S,5R,10S,13R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-23-one ChemAxon average_mass 456.7003 ChemAxon mono_mass 456.360345402 ChemAxon smiles [H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]32C)OC1=O ChemAxon formula C30H48O3 ChemAxon inchi InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20?,21?,22+,23-,26+,27-,28+,29+,30+/m1/s1 ChemAxon inchikey JGZVNQDYYGVIBP-DCIJUUGPSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 130.81 ChemAxon polarizability 54.96 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20790 Specdb::CMs 44968 Specdb::CMs 148980 Specdb::MsMs 74667 Specdb::MsMs 74668 Specdb::MsMs 74669 Specdb::MsMs 134118 Specdb::MsMs 134119 Specdb::MsMs 134120 Specdb::MsMs 2797814 Specdb::MsMs 2797815 Specdb::MsMs 2797816 Specdb::MsMs 2880695 Specdb::MsMs 2880696 Specdb::MsMs 2880697 HMDB36675 #<Reference:0x000055ce326ed538> 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