1.0 2010-04-08 22:05:08 UTC 2025-11-18 22:33:10 UTC FDB001830 Theasaponin A4 4,5-lta4, also known as 4r,5r-ep 7t9t11c14c-20:4 or 4r,5r-epoxy-7e,9e,11z,14z-eicosatetraenoic acid, is a member of the class of compounds known as epoxy fatty acids. Epoxy fatty acids are fatty acids containing an oxirane ring as part of the aliphatic chain. Thus, 4,5-lta4 is considered to be an eicosanoid lipid molecule. 4,5-lta4 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 4,5-lta4 can be found in tea, which makes 4,5-lta4 a potential biomarker for the consumption of this food product. (+)-Theasaponin A4 4,5-Leukotriene A4 C20H30O3 318.4504 318.219494826 3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl]propanoic acid 4,5-leukotriene A4 929877-77-0 CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1 ANXVUHHMAOYZPG-BOCYDZBOSA-N belongs to the class of organic compounds known as epoxy fatty acids. These are fatty acids containing an oxirane ring as part of the aliphatic chain. Epoxy fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic heteromonocyclic compounds Carbonyl compounds Carboxylic acids Dialkyl ethers Epoxides Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Epoxy fatty acid Ether Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Leukotrienes epoxy fatty acid leukotriene polyunsaturated fatty acid logp 5.99 ALOGPS logs -5.86 ALOGPS solubility 4.38e-04 g/l ALOGPS logp 5.29 ChemAxon pka_strongest_acidic 4.49 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 3-[(2R,3R)-3-[(2E,4E,6Z,9Z)-pentadeca-2,4,6,9-tetraen-1-yl]oxiran-2-yl]propanoic acid ChemAxon average_mass 318.4504 ChemAxon mono_mass 318.219494826 ChemAxon smiles CCCCC\C=C/C\C=C/C=C/C=C/C[C@H]1O[C@@H]1CCC(O)=O ChemAxon formula C20H30O3 ChemAxon inchi InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1 ChemAxon inchikey ANXVUHHMAOYZPG-BOCYDZBOSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 99.47 ChemAxon polarizability 38.5 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61434 Specdb::MsMs 61435 Specdb::MsMs 61436 Specdb::MsMs 117963 Specdb::MsMs 117964 Specdb::MsMs 117965 Specdb::MsMs 3598666 Specdb::MsMs 3598667 Specdb::MsMs 3598668 Specdb::MsMs 3598669 Specdb::MsMs 3598670 Specdb::MsMs 3598671 28367 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442