1.0 2010-04-08 22:10:29 UTC 2019-11-26 03:07:52 UTC FDB013012 Liquoric acid Minor constituent of liquorice root (Glycyrrhiza glabra). Liquoric acid is found in tea and herbs and spices. 16,21-Epoxy-3-hydroxy-11-oxo-12-oleanen-30-oic acid Licoric acid C30H44O5 484.6674 484.318874518 (1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-19-carboxylic acid (1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-19-carboxylic acid [H][C@@]12C[C@](C)([C@H]3C[C@]1(C)[C@@H](C[C@]1(C)C2=CC(=O)C2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]12C)O3)C(O)=O InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20-,21+,22+,23?,26-,27-,28+,29+,30+/m0/s1 NGWKGSCSHDHHAJ-YPFQVHCOSA-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 Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Dialkyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Naphthofurans Organic oxides Oxacyclic compounds Oxepanes Secondary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclohexenone Dialkyl ether Ether Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Naphthofuran Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Secondary alcohol Tetrahydrofuran Triterpenoid logp 4.24 ALOGPS logs -5.26 ALOGPS solubility 2.67e-03 g/l ALOGPS melting_point Mp 260-263° (Me ester) logp 4.73 ChemAxon pka_strongest_acidic 4.24 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac (1R,3S,4R,9S,12S,17S,19R,20R,22S)-9-hydroxy-3,4,8,8,12,19,22-heptamethyl-14-oxo-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-19-carboxylic acid ChemAxon average_mass 484.6674 ChemAxon mono_mass 484.318874518 ChemAxon smiles [H][C@@]12C[C@](C)([C@H]3C[C@]1(C)[C@@H](C[C@]1(C)C2=CC(=O)C2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]12C)O3)C(O)=O ChemAxon formula C30H44O5 ChemAxon inchi InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20-,21+,22+,23?,26-,27-,28+,29+,30+/m0/s1 ChemAxon inchikey NGWKGSCSHDHHAJ-YPFQVHCOSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 133.79 ChemAxon polarizability 55.37 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19863 Specdb::CMs 43903 Specdb::CMs 174944 Specdb::MsMs 44736 Specdb::MsMs 44737 Specdb::MsMs 44738 Specdb::MsMs 147021 Specdb::MsMs 147022 Specdb::MsMs 147023 Specdb::MsMs 2712497 Specdb::MsMs 2712498 Specdb::MsMs 2712499 Specdb::MsMs 2997107 Specdb::MsMs 2997108 Specdb::MsMs 2997109 HMDB34512 #<Reference:0x000055ce31887c28> 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