1.0 2010-04-08 22:11:57 UTC 2019-11-26 03:11:55 UTC FDB015604 Ursololactone Isolated from Helichrysum italicum (curry plant). Ursololactone is found in tea and herbs and spices. 3b-Acetoxy-28,13-ursanolide Ursololactone C32H50O4 498.737 498.370910088 (1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate (1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate 28290-51-9 [H][C@@]12[C@@H](C)[C@H](C)CC[C@]11CC[C@]3(C)[C@@]2(CCC2[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O InChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1 NJLCBLDWBHWOFU-KEEAFDKNSA-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 Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxepanes Tetrahydrofurans Aliphatic heteropolycyclic compound Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gamma butyrolactone Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Tetrahydrofuran Triterpenoid logp 6.41 ALOGPS logs -7.23 ALOGPS solubility 2.92e-05 g/l ALOGPS melting_point Mp 252-253° logp 7.01 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac (1S,4S,5R,10S,13R,17S,18R,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate ChemAxon average_mass 498.737 ChemAxon mono_mass 498.370910088 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](OC(C)=O)C(C)(C)C4CC[C@@]32C)OC1=O ChemAxon formula C32H50O4 ChemAxon inchi InChI=1S/C32H50O4/c1-19-9-15-31-18-17-30(8)29(7)14-10-22-27(4,5)24(35-21(3)33)12-13-28(22,6)23(29)11-16-32(30,36-26(31)34)25(31)20(19)2/h19-20,22-25H,9-18H2,1-8H3/t19-,20+,22?,23?,24+,25-,28+,29-,30+,31+,32+/m1/s1 ChemAxon inchikey NJLCBLDWBHWOFU-KEEAFDKNSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 139.96 ChemAxon polarizability 59.37 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62556 Specdb::MsMs 62557 Specdb::MsMs 62558 Specdb::MsMs 119304 Specdb::MsMs 119305 Specdb::MsMs 119306 Specdb::MsMs 2331198 Specdb::MsMs 2331199 Specdb::MsMs 2331200 Specdb::MsMs 2631356 Specdb::MsMs 2631357 Specdb::MsMs 2631358 Specdb::CMs 12037 Specdb::CMs 171105 HMDB36674 #<Reference:0x000055ce3225a7a0> 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